N-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride

C18H22Cl2N4O2 — CID 119861037

IUPACN-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cccc(CNC(=O)C2CCNC2)c1)c1ccncc1
InChIInChI=1S/C18H20N4O2.2ClH/c23-17(15-6-9-20-12-15)21-11-13-2-1-3-16(10-13)22-18(24)14-4-7-19-8-5-14;;/h1-5,7-8,10,15,20H,6,9,11-12H2,(H,21,23)(H,22,24);2*1H
InChIKeyDXYMZCVSGUEZNI-UHFFFAOYSA-N
MW397.31 g/mol
LogP2.40
Rot. Bonds5

About N-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride

N-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride (PubChem CID 119861037) has the molecular formula C18H22Cl2N4O2 and a molecular weight of 397.31 g/mol. Its IUPAC name is N-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
PubChem CID119861037
Molecular FormulaC18H22Cl2N4O2
Molecular Weight397.31 g/mol
Exact Mass396.11
IUPAC NameN-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cccc(CNC(=O)C2CCNC2)c1)c1ccncc1
InChIInChI=1S/C18H20N4O2.2ClH/c23-17(15-6-9-20-12-15)21-11-13-2-1-3-16(10-13)22-18(24)14-4-7-19-8-5-14;;/h1-5,7-8,10,15,20H,6,9,11-12H2,(H,21,23)(H,22,24);2*1H
InChIKeyDXYMZCVSGUEZNI-UHFFFAOYSA-N
XLogP2.40
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119864785
N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119752027
N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]piperidine-3-carboxamide
CID 119282363
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 119299314
N-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119673574
N-[3-(benzamidomethyl)phenyl]pyridine-4-carboxamide
CID 166187411
(3S)-N-benzylpyrrolidine-3-carboxamide
CID 94915415
N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119861012
N-[3-[(cyclohexanecarbonylamino)methyl]phenyl]pyridine-3-carboxamide
CID 108926249
N-(pyridin-4-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 56832251
N-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
CID 120645145
N-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
CID 120798865

Frequently Asked Questions

What is the IUPAC name of N-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride (CID 119861037) is N-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride is Cl.Cl.O=C(Nc1cccc(CNC(=O)C2CCNC2)c1)c1ccncc1.
What is the InChIKey of N-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride?
The InChIKey is DXYMZCVSGUEZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2.2ClH/c23-17(15-6-9-20-12-15)21-11-13-2-1-3-16(10-13)22-18(24)14-4-7-19-8-5-14;;/h1-5,7-8,10,15,20H,6,9,11-12H2,(H,21,23)(H,22,24);2*1H.
What are the key properties of N-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride?
N-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride has a molecular weight of 397.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119861037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).