N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide

C26H31N5O2 — CID 143825980

IUPACN-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide
SMILESNCC1CCC(CNC(=O)c2cc(-c3cccc(CNC(N)=O)c3)nc3ccccc23)CC1
InChIInChI=1S/C26H31N5O2/c27-14-17-8-10-18(11-9-17)15-29-25(32)22-13-24(31-23-7-2-1-6-21(22)23)20-5-3-4-19(12-20)16-30-26(28)33/h1-7,12-13,17-18H,8-11,14-16,27H2,(H,29,32)(H3,28,30,33)
InChIKeyBCTCPILTBZJTPH-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.57
Rot. Bonds7

About N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide

N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide (PubChem CID 143825980) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide
PubChem CID143825980
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide
SMILESNCC1CCC(CNC(=O)c2cc(-c3cccc(CNC(N)=O)c3)nc3ccccc23)CC1
InChIInChI=1S/C26H31N5O2/c27-14-17-8-10-18(11-9-17)15-29-25(32)22-13-24(31-23-7-2-1-6-21(22)23)20-5-3-4-19(12-20)16-30-26(28)33/h1-7,12-13,17-18H,8-11,14-16,27H2,(H,29,32)(H3,28,30,33)
InChIKeyBCTCPILTBZJTPH-UHFFFAOYSA-N
XLogP3.57
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide with MolForge

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Related Compounds

2-[3-(methanesulfonamidomethyl)phenyl]-N-[[4-(methylaminomethyl)cyclohexyl]methyl]quinoline-4-carboxamide
CID 70991243
2-(3-bromophenyl)-N-(cyclopropylmethyl)quinoline-4-carboxamide
CID 95756265
[4-[[[2-[4-(aminomethyl)phenyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
CID 68875975
2-(3-carbamoylphenyl)-N-[[4-(methylaminomethyl)cyclohexyl]methyl]quinoline-4-carboxamide
CID 70991240
N-(azetidin-3-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 162460260
[4-[[(2-pyridin-4-ylquinoline-4-carbonyl)amino]methyl]cyclohexyl]methylcarbamic acid
CID 69025406
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(5-bromo-1H-indol-3-yl)quinoline-4-carboxamide
CID 18729868
2-(4-methoxyphenyl)-N-[[3-[[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide
CID 5101494
N-[3-(cyclopropylmethoxy)propyl]-2-phenylquinoline-4-carboxamide
CID 31850076
N-[(3-carbamoylphenyl)methyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 32636575
N-[(3-carbamoylphenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 32636581
N-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide
CID 32637632

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide (CID 143825980) is N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide is NCC1CCC(CNC(=O)c2cc(-c3cccc(CNC(N)=O)c3)nc3ccccc23)CC1.
What is the InChIKey of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide?
The InChIKey is BCTCPILTBZJTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c27-14-17-8-10-18(11-9-17)15-29-25(32)22-13-24(31-23-7-2-1-6-21(22)23)20-5-3-4-19(12-20)16-30-26(28)33/h1-7,12-13,17-18H,8-11,14-16,27H2,(H,29,32)(H3,28,30,33).
What are the key properties of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide?
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-[3-[(carbamoylamino)methyl]phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 143825980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).