1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride

C34H53Cl2N5O2 — CID 11607016

IUPAC1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride
SMILESCCN(CC)C(=O)N(C1CCCCC1)C1CC2CCC(C1)N2C(=O)[C@@H](Cc1ccc(Cl)cc1)NC1CC2CCC(C1)N2.Cl
InChIInChI=1S/C34H52ClN5O2.ClH/c1-3-38(4-2)34(42)40(28-8-6-5-7-9-28)31-21-29-16-17-30(22-31)39(29)33(41)32(18-23-10-12-24(35)13-11-23)37-27-19-25-14-15-26(20-27)36-25;/h10-13,25-32,36-37H,3-9,14-22H2,1-2H3;1H/t25?,26?,27?,29?,30?,31?,32-;/m1./s1
InChIKeyJHOJUCYXWNMBTP-WGUJMTLLSA-N
MW634.74 g/mol
LogP6.16
Rot. Bonds9

About 1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride

1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride (PubChem CID 11607016) has the molecular formula C34H53Cl2N5O2 and a molecular weight of 634.74 g/mol. Its IUPAC name is 1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride.

Molecular Properties

Compound Name1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride
PubChem CID11607016
Molecular FormulaC34H53Cl2N5O2
Molecular Weight634.74 g/mol
Exact Mass633.36
IUPAC Name1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride
SMILESCCN(CC)C(=O)N(C1CCCCC1)C1CC2CCC(C1)N2C(=O)[C@@H](Cc1ccc(Cl)cc1)NC1CC2CCC(C1)N2.Cl
InChIInChI=1S/C34H52ClN5O2.ClH/c1-3-38(4-2)34(42)40(28-8-6-5-7-9-28)31-21-29-16-17-30(22-31)39(29)33(41)32(18-23-10-12-24(35)13-11-23)37-27-19-25-14-15-26(20-27)36-25;/h10-13,25-32,36-37H,3-9,14-22H2,1-2H3;1H/t25?,26?,27?,29?,30?,31?,32-;/m1./s1
InChIKeyJHOJUCYXWNMBTP-WGUJMTLLSA-N
XLogP6.16
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.74
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride with MolForge

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Related Compounds

1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea
CID 90833422
1-[8-[(2R)-3-(4-chlorophenyl)-2-[[(2R,4S)-4-hydroxypyrrolidin-2-yl]methylamino]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride
CID 11606967
1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea
CID 69446694
1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 91265774
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-methoxycyclohexyl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69452190
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69447947
1-[1-[(2R)-3-(4-chlorophenyl)-2-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69447199
1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride
CID 69445642
N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide
CID 69449627
1-[1-[(2S)-3-(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]-4-phenylcyclohexyl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 91425015
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69447153
(2R)-3-(4-chlorophenyl)-1-[4-[cyclohexyl-[2-[methoxy(methyl)amino]ethyl]amino]piperidin-1-yl]-2-(piperidin-4-ylamino)propan-1-one
CID 86614288

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride?
The IUPAC name of 1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride (CID 11607016) is 1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride.
What is the SMILES notation for 1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride?
The canonical SMILES for 1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride is CCN(CC)C(=O)N(C1CCCCC1)C1CC2CCC(C1)N2C(=O)[C@@H](Cc1ccc(Cl)cc1)NC1CC2CCC(C1)N2.Cl.
What is the InChIKey of 1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride?
The InChIKey is JHOJUCYXWNMBTP-WGUJMTLLSA-N. The full InChI is InChI=1S/C34H52ClN5O2.ClH/c1-3-38(4-2)34(42)40(28-8-6-5-7-9-28)31-21-29-16-17-30(22-31)39(29)33(41)32(18-23-10-12-24(35)13-11-23)37-27-19-25-14-15-26(20-27)36-25;/h10-13,25-32,36-37H,3-9,14-22H2,1-2H3;1H/t25?,26?,27?,29?,30?,31?,32-;/m1./s1.
What are the key properties of 1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride?
1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride has a molecular weight of 634.74 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(2R)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-cyclohexyl-3,3-diethylurea;hydrochloride is sourced from PubChem (CID 11607016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).