N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide

C30H39N5O — CID 154969306

IUPACN-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide
SMILESO=C(NCc1ccc(CNCCCNC2CCCCC2)cc1)c1ccccc1NCc1ccccn1
InChIInChI=1S/C30H39N5O/c36-30(28-12-4-5-13-29(28)34-23-27-11-6-7-19-33-27)35-22-25-16-14-24(15-17-25)21-31-18-8-20-32-26-9-2-1-3-10-26/h4-7,11-17,19,26,31-32,34H,1-3,8-10,18,20-23H2,(H,35,36)
InChIKeyFDMSTDWQPJRZJR-UHFFFAOYSA-N
MW485.68 g/mol
LogP5.03
Rot. Bonds13

About N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide

N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide (PubChem CID 154969306) has the molecular formula C30H39N5O and a molecular weight of 485.68 g/mol. Its IUPAC name is N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide
PubChem CID154969306
Molecular FormulaC30H39N5O
Molecular Weight485.68 g/mol
Exact Mass485.32
IUPAC NameN-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide
SMILESO=C(NCc1ccc(CNCCCNC2CCCCC2)cc1)c1ccccc1NCc1ccccn1
InChIInChI=1S/C30H39N5O/c36-30(28-12-4-5-13-29(28)34-23-27-11-6-7-19-33-27)35-22-25-16-14-24(15-17-25)21-31-18-8-20-32-26-9-2-1-3-10-26/h4-7,11-17,19,26,31-32,34H,1-3,8-10,18,20-23H2,(H,35,36)
InChIKeyFDMSTDWQPJRZJR-UHFFFAOYSA-N
XLogP5.03
TPSA78.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethylamino)pyrazin-2-one
CID 154969323
(2S)-N-[[4-[[3-[(1-cyclohexylpiperidin-4-yl)amino]propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)propanamide
CID 154969404
3-(cycloheptylamino)-N-(pyridin-2-ylmethyl)propanamide
CID 109023192
2-(ethylamino)-N-(pyridin-2-ylmethyl)benzamide
CID 62167465
(2S)-N-[4-[3-(cyclohexylamino)propylamino]but-2-ynyl]-2-(pyridin-2-ylmethylamino)propanamide
CID 154969292
N'-cyclohexyl-N-[[4-[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]phenyl]methyl]propane-1,3-diamine
CID 171352452
(3S)-1-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-3-methyl-4-(pyridin-2-ylmethyl)piperazin-2-one
CID 154969314
oxalic acid;N-(pyridin-2-ylmethyl)cyclopentanamine
CID 17052919
N,N-dimethyl-2-(pyridin-2-ylmethylamino)benzamide
CID 43738317
2-acetamido-N-(pyridin-2-ylmethyl)benzamide
CID 783556
N-cycloheptyl-6-(pyridin-2-ylmethylamino)pyridazine-3-carboxamide
CID 109120685
2-[(3-chloro-2-hydroxypropyl)amino]-N-(pyridin-2-ylmethyl)benzamide
CID 168638648

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide?
The IUPAC name of N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide (CID 154969306) is N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide.
What is the SMILES notation for N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide?
The canonical SMILES for N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide is O=C(NCc1ccc(CNCCCNC2CCCCC2)cc1)c1ccccc1NCc1ccccn1.
What is the InChIKey of N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide?
The InChIKey is FDMSTDWQPJRZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O/c36-30(28-12-4-5-13-29(28)34-23-27-11-6-7-19-33-27)35-22-25-16-14-24(15-17-25)21-31-18-8-20-32-26-9-2-1-3-10-26/h4-7,11-17,19,26,31-32,34H,1-3,8-10,18,20-23H2,(H,35,36).
What are the key properties of N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide?
N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide has a molecular weight of 485.68 g/mol, XLogP of 5.03, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)benzamide is sourced from PubChem (CID 154969306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).