3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[5-methyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide

C27H54ClN7O — CID 123351804

IUPAC3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[5-methyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESCCN1CC(Cl)CCCC(C)(CC)CC1C(C(=O)NC1CNCC(C)C1N1CCN(C)CC1)C(N)N
InChIInChI=1S/C27H54ClN7O/c1-6-27(4)10-8-9-20(28)18-34(7-2)22(15-27)23(25(29)30)26(36)32-21-17-31-16-19(3)24(21)35-13-11-33(5)12-14-35/h19-25,31H,6-18,29-30H2,1-5H3,(H,32,36)
InChIKeyDNUIAJILKYBHSD-UHFFFAOYSA-N
MW528.23 g/mol
LogP1.47
Rot. Bonds7

About 3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[5-methyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[5-methyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide (PubChem CID 123351804) has the molecular formula C27H54ClN7O and a molecular weight of 528.23 g/mol. Its IUPAC name is 3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[5-methyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[5-methyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
PubChem CID123351804
Molecular FormulaC27H54ClN7O
Molecular Weight528.23 g/mol
Exact Mass527.41
IUPAC Name3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[5-methyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESCCN1CC(Cl)CCCC(C)(CC)CC1C(C(=O)NC1CNCC(C)C1N1CCN(C)CC1)C(N)N
InChIInChI=1S/C27H54ClN7O/c1-6-27(4)10-8-9-20(28)18-34(7-2)22(15-27)23(25(29)30)26(36)32-21-17-31-16-19(3)24(21)35-13-11-33(5)12-14-35/h19-25,31H,6-18,29-30H2,1-5H3,(H,32,36)
InChIKeyDNUIAJILKYBHSD-UHFFFAOYSA-N
XLogP1.47
TPSA102.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.23
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide
CID 123804177
3,3-diamino-2-(11-chloro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123945816
3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 124011249
3,3-diamino-2-[(4R)-4-butyl-7-fluoro-4-methylazocan-2-yl]-N-[5-chloro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
CID 138644970
N-(5-chloro-4-piperazin-1-ylpiperidin-3-yl)-2-(diaminomethyl)-3-[(2-fluoro-5-methylnonyl)amino]butanamide
CID 138646108
3,3-diamino-2-(10-chloro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 155150636
3,3-diamino-2-(11-chloro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 155150734
3,3-diamino-2-(10-chloro-8-azaspiro[5.6]dodecan-7-yl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 155150851
3,3-diamino-2-(6-chloro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[1-pentyl-4-[3-(trifluoromethyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 156302434
3,3-diamino-2-(11-chloro-4-methyl-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)piperidin-3-yl]propanamide
CID 123170653
3,3-diamino-N-[4-(4-aminopiperidin-1-yl)piperidin-3-yl]-2-(4-butyl-8-chloro-4-methyl-2,3,5,6,7,8-hexahydroazonin-2-yl)propanamide
CID 123239776
3,3-diamino-2-(8-chloro-4,4-dipropylazonan-2-yl)-N-[4-(1-methylpiperidin-3-yl)oxypiperidin-3-yl]propanamide
CID 123309683

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[5-methyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[5-methyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide (CID 123351804) is 3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[5-methyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[5-methyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[5-methyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide is CCN1CC(Cl)CCCC(C)(CC)CC1C(C(=O)NC1CNCC(C)C1N1CCN(C)CC1)C(N)N.
What is the InChIKey of 3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[5-methyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
The InChIKey is DNUIAJILKYBHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54ClN7O/c1-6-27(4)10-8-9-20(28)18-34(7-2)22(15-27)23(25(29)30)26(36)32-21-17-31-16-19(3)24(21)35-13-11-33(5)12-14-35/h19-25,31H,6-18,29-30H2,1-5H3,(H,32,36).
What are the key properties of 3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[5-methyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[5-methyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide has a molecular weight of 528.23 g/mol, XLogP of 1.47, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(8-chloro-1,4-diethyl-4-methylazonan-2-yl)-N-[5-methyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123351804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).