3-amino-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]cyclohexane-1-carboxamide;dihydrochloride

C20H32Cl2N4O2 — CID 119872800

IUPAC3-amino-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCC(NC(=O)C1CCCC(N)C1)C(=O)Nc1cccc(N2CCCC2)c1.Cl.Cl
InChIInChI=1S/C20H30N4O2.2ClH/c1-14(22-20(26)15-6-4-7-16(21)12-15)19(25)23-17-8-5-9-18(13-17)24-10-2-3-11-24;;/h5,8-9,13-16H,2-4,6-7,10-12,21H2,1H3,(H,22,26)(H,23,25);2*1H
InChIKeyYBLMRVNBFISXSI-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.09
Rot. Bonds5

About 3-amino-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]cyclohexane-1-carboxamide;dihydrochloride

3-amino-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]cyclohexane-1-carboxamide;dihydrochloride (PubChem CID 119872800) has the molecular formula C20H32Cl2N4O2 and a molecular weight of 431.41 g/mol. Its IUPAC name is 3-amino-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]cyclohexane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]cyclohexane-1-carboxamide;dihydrochloride
PubChem CID119872800
Molecular FormulaC20H32Cl2N4O2
Molecular Weight431.41 g/mol
Exact Mass430.19
IUPAC Name3-amino-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCC(NC(=O)C1CCCC(N)C1)C(=O)Nc1cccc(N2CCCC2)c1.Cl.Cl
InChIInChI=1S/C20H30N4O2.2ClH/c1-14(22-20(26)15-6-4-7-16(21)12-15)19(25)23-17-8-5-9-18(13-17)24-10-2-3-11-24;;/h5,8-9,13-16H,2-4,6-7,10-12,21H2,1H3,(H,22,26)(H,23,25);2*1H
InChIKeyYBLMRVNBFISXSI-UHFFFAOYSA-N
XLogP3.09
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]oxolane-3-carboxamide
CID 124591800
(2S)-2-amino-4-methyl-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]pentanamide
CID 119872849
2-methyl-N-(3-piperidin-1-ylphenyl)propanamide
CID 47379438
3,3,3-trifluoro-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]propanamide
CID 124626431
2-[[2-(4-aminophenyl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)propanamide
CID 119872791
2-methyl-N-[(2S)-1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]furan-3-carboxamide
CID 124591805
5-methyl-N-[(2R)-1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]-1,2-oxazole-3-carboxamide
CID 124591808
3-amino-N-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119809541
3-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]cyclopentane-1-carboxamide
CID 119863659
(2S)-2-amino-4-methyl-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 61179793
(2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide
CID 119892187
4-amino-2-methyl-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 80542782

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]cyclohexane-1-carboxamide;dihydrochloride?
The IUPAC name of 3-amino-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]cyclohexane-1-carboxamide;dihydrochloride (CID 119872800) is 3-amino-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]cyclohexane-1-carboxamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]cyclohexane-1-carboxamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]cyclohexane-1-carboxamide;dihydrochloride is CC(NC(=O)C1CCCC(N)C1)C(=O)Nc1cccc(N2CCCC2)c1.Cl.Cl.
What is the InChIKey of 3-amino-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]cyclohexane-1-carboxamide;dihydrochloride?
The InChIKey is YBLMRVNBFISXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.2ClH/c1-14(22-20(26)15-6-4-7-16(21)12-15)19(25)23-17-8-5-9-18(13-17)24-10-2-3-11-24;;/h5,8-9,13-16H,2-4,6-7,10-12,21H2,1H3,(H,22,26)(H,23,25);2*1H.
What are the key properties of 3-amino-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]cyclohexane-1-carboxamide;dihydrochloride?
3-amino-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]cyclohexane-1-carboxamide;dihydrochloride has a molecular weight of 431.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]cyclohexane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 119872800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).