N-[3-[[4-(methylamino)butanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride

C17H27ClN4O2 — CID 119743696

IUPACN-[3-[[4-(methylamino)butanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride
SMILESCNCCCC(=O)NCc1cccc(NC(=O)N2CCCC2)c1.Cl
InChIInChI=1S/C17H26N4O2.ClH/c1-18-9-5-8-16(22)19-13-14-6-4-7-15(12-14)20-17(23)21-10-2-3-11-21;/h4,6-7,12,18H,2-3,5,8-11,13H2,1H3,(H,19,22)(H,20,23);1H
InChIKeyGRIDGFBVYSBTHU-UHFFFAOYSA-N
MW354.88 g/mol
LogP2.35
Rot. Bonds7

About N-[3-[[4-(methylamino)butanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride

N-[3-[[4-(methylamino)butanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride (PubChem CID 119743696) has the molecular formula C17H27ClN4O2 and a molecular weight of 354.88 g/mol. Its IUPAC name is N-[3-[[4-(methylamino)butanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[[4-(methylamino)butanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride
PubChem CID119743696
Molecular FormulaC17H27ClN4O2
Molecular Weight354.88 g/mol
Exact Mass354.18
IUPAC NameN-[3-[[4-(methylamino)butanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride
SMILESCNCCCC(=O)NCc1cccc(NC(=O)N2CCCC2)c1.Cl
InChIInChI=1S/C17H26N4O2.ClH/c1-18-9-5-8-16(22)19-13-14-6-4-7-15(12-14)20-17(23)21-10-2-3-11-21;/h4,6-7,12,18H,2-3,5,8-11,13H2,1H3,(H,19,22)(H,20,23);1H
InChIKeyGRIDGFBVYSBTHU-UHFFFAOYSA-N
XLogP2.35
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride
CID 119743688
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 119743695
4-(methylamino)-N-[3-(piperidin-1-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119852953
N-[3-[[[2-(2,6-dichlorophenyl)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 60524787
N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride
CID 119743712
N-[3-[[[2-(3-methylphenoxy)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 47060202
N-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 112725657
N-[3-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111199240
N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111899803
N-[3-(hydroxymethyl)phenyl]azepane-1-carboxamide
CID 79151936
4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119835753
N-[3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 110942874

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(methylamino)butanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride?
The IUPAC name of N-[3-[[4-(methylamino)butanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride (CID 119743696) is N-[3-[[4-(methylamino)butanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[[4-(methylamino)butanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[[4-(methylamino)butanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride is CNCCCC(=O)NCc1cccc(NC(=O)N2CCCC2)c1.Cl.
What is the InChIKey of N-[3-[[4-(methylamino)butanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride?
The InChIKey is GRIDGFBVYSBTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.ClH/c1-18-9-5-8-16(22)19-13-14-6-4-7-15(12-14)20-17(23)21-10-2-3-11-21;/h4,6-7,12,18H,2-3,5,8-11,13H2,1H3,(H,19,22)(H,20,23);1H.
What are the key properties of N-[3-[[4-(methylamino)butanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride?
N-[3-[[4-(methylamino)butanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride has a molecular weight of 354.88 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(methylamino)butanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 119743696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).