N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]piperidine-3-carboxamide;dihydrochloride

C22H36Cl2N4O2 — CID 119872938

IUPACN-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]piperidine-3-carboxamide;dihydrochloride
SMILESCCCCC(NC(=O)C1CCCNC1)C(=O)Nc1cccc(N2CCCC2)c1.Cl.Cl
InChIInChI=1S/C22H34N4O2.2ClH/c1-2-3-11-20(25-21(27)17-8-7-12-23-16-17)22(28)24-18-9-6-10-19(15-18)26-13-4-5-14-26;;/h6,9-10,15,17,20,23H,2-5,7-8,11-14,16H2,1H3,(H,24,28)(H,25,27);2*1H
InChIKeyVKXJDHIGZZNMRP-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.74
Rot. Bonds8

About N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]piperidine-3-carboxamide;dihydrochloride

N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]piperidine-3-carboxamide;dihydrochloride (PubChem CID 119872938) has the molecular formula C22H36Cl2N4O2 and a molecular weight of 459.46 g/mol. Its IUPAC name is N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]piperidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]piperidine-3-carboxamide;dihydrochloride
PubChem CID119872938
Molecular FormulaC22H36Cl2N4O2
Molecular Weight459.46 g/mol
Exact Mass458.22
IUPAC NameN-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]piperidine-3-carboxamide;dihydrochloride
SMILESCCCCC(NC(=O)C1CCCNC1)C(=O)Nc1cccc(N2CCCC2)c1.Cl.Cl
InChIInChI=1S/C22H34N4O2.2ClH/c1-2-3-11-20(25-21(27)17-8-7-12-23-16-17)22(28)24-18-9-6-10-19(15-18)26-13-4-5-14-26;;/h6,9-10,15,17,20,23H,2-5,7-8,11-14,16H2,1H3,(H,24,28)(H,25,27);2*1H
InChIKeyVKXJDHIGZZNMRP-UHFFFAOYSA-N
XLogP3.74
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(methylamino)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide
CID 120704211
2-[(2-pyrrolidin-2-ylacetyl)amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 119872875
N-[3-oxo-3-[[1-oxo-1-(3-pyrrolidin-1-ylanilino)pentan-2-yl]amino]propyl]cyclohexanecarboxamide
CID 86878307
(2S)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide
CID 95766947
2-[[2-methyl-3-(methylamino)propanoyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide;dihydrochloride
CID 119872864
2-[3-(3-fluorophenyl)propanoylamino]-N-(3-pyrrolidin-1-ylphenyl)hexanamide
CID 60622642
2-oxo-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]-6-phenyl-1H-pyridine-3-carboxamide
CID 60622370
6-chloro-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]pyridine-3-carboxamide
CID 60622282
3-(methylsulfamoyl)-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]benzamide
CID 47093383
4-(2-oxopyrrolidin-1-yl)-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]benzamide
CID 60622222
5-amino-2-methyl-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 104684218
N-(3-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 60928576

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]piperidine-3-carboxamide;dihydrochloride?
The IUPAC name of N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]piperidine-3-carboxamide;dihydrochloride (CID 119872938) is N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]piperidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]piperidine-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]piperidine-3-carboxamide;dihydrochloride is CCCCC(NC(=O)C1CCCNC1)C(=O)Nc1cccc(N2CCCC2)c1.Cl.Cl.
What is the InChIKey of N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]piperidine-3-carboxamide;dihydrochloride?
The InChIKey is VKXJDHIGZZNMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2.2ClH/c1-2-3-11-20(25-21(27)17-8-7-12-23-16-17)22(28)24-18-9-6-10-19(15-18)26-13-4-5-14-26;;/h6,9-10,15,17,20,23H,2-5,7-8,11-14,16H2,1H3,(H,24,28)(H,25,27);2*1H.
What are the key properties of N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]piperidine-3-carboxamide;dihydrochloride?
N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]piperidine-3-carboxamide;dihydrochloride has a molecular weight of 459.46 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]piperidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 119872938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).