1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea

C30H46ClN5O2 — CID 90833422

IUPAC1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea
SMILESCCN(CC)C(=O)N(C1CCC1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC2CC3CCC(C2)N3)CC1
InChIInChI=1S/C30H46ClN5O2/c1-3-34(4-2)30(38)36(26-6-5-7-26)27-14-16-35(17-15-27)29(37)28(18-21-8-10-22(31)11-9-21)33-25-19-23-12-13-24(20-25)32-23/h8-11,23-28,32-33H,3-7,12-20H2,1-2H3/t23?,24?,25?,28-/m0/s1
InChIKeySZMXCXAPLOBAQF-PDWMXFOJSA-N
MW544.18 g/mol
LogP4.43
Rot. Bonds9

About 1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea

1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea (PubChem CID 90833422) has the molecular formula C30H46ClN5O2 and a molecular weight of 544.18 g/mol. Its IUPAC name is 1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea.

Molecular Properties

Compound Name1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea
PubChem CID90833422
Molecular FormulaC30H46ClN5O2
Molecular Weight544.18 g/mol
Exact Mass543.33
IUPAC Name1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea
SMILESCCN(CC)C(=O)N(C1CCC1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC2CC3CCC(C2)N3)CC1
InChIInChI=1S/C30H46ClN5O2/c1-3-34(4-2)30(38)36(26-6-5-7-26)27-14-16-35(17-15-27)29(37)28(18-21-8-10-22(31)11-9-21)33-25-19-23-12-13-24(20-25)32-23/h8-11,23-28,32-33H,3-7,12-20H2,1-2H3/t23?,24?,25?,28-/m0/s1
InChIKeySZMXCXAPLOBAQF-PDWMXFOJSA-N
XLogP4.43
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.18
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-diethylurea
CID 69446694
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
(2R)-2-[(1-acetylpiperidin-4-yl)amino]-3-(4-chlorophenyl)-1-piperidin-1-ylpropan-1-one
CID 141138264
1-[1-[(2R)-2-[(4-aminocyclohexyl)amino]-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclohexyl-3-(dimethylamino)urea;hydrochloride
CID 69445642
1-[1-[(2S)-3-(4-chlorophenyl)-2-[[4-[(dimethylamino)methyl]-4-phenylcyclohexyl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 91425015
(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
N-[1-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)cyclohexyl]amino]propanoyl]piperidin-4-yl]-N-cyclohexyl-3,4-difluorobenzamide
CID 69449627
1-[1-[(2R)-3-(4-chlorophenyl)-2-[(4-phenylcyclohexyl)amino]propanoyl]-3-methylpiperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 69447153

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea?
The IUPAC name of 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) is 1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea.
What is the SMILES notation for 1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea?
The canonical SMILES for 1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea is CCN(CC)C(=O)N(C1CCC1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC2CC3CCC(C2)N3)CC1.
What is the InChIKey of 1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea?
The InChIKey is SZMXCXAPLOBAQF-PDWMXFOJSA-N. The full InChI is InChI=1S/C30H46ClN5O2/c1-3-34(4-2)30(38)36(26-6-5-7-26)27-14-16-35(17-15-27)29(37)28(18-21-8-10-22(31)11-9-21)33-25-19-23-12-13-24(20-25)32-23/h8-11,23-28,32-33H,3-7,12-20H2,1-2H3/t23?,24?,25?,28-/m0/s1.
What are the key properties of 1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea?
1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea has a molecular weight of 544.18 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-2-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-1-cyclobutyl-3,3-diethylurea is sourced from PubChem (CID 90833422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).