N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide

C35H40N4O — CID 139943938

IUPACN-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide
SMILESCN(C)c1ccc(C(=O)N(Cc2ccc(-c3ccc(CNC4CCCCC4)cc3)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C35H40N4O/c1-38(2)34-20-18-32(19-21-34)35(40)39(26-29-7-6-22-36-23-29)25-28-12-16-31(17-13-28)30-14-10-27(11-15-30)24-37-33-8-4-3-5-9-33/h6-7,10-23,33,37H,3-5,8-9,24-26H2,1-2H3
InChIKeyCRRCBMMKILHSEM-UHFFFAOYSA-N
MW532.73 g/mol
LogP7.08
Rot. Bonds10

About N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide

N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 139943938) has the molecular formula C35H40N4O and a molecular weight of 532.73 g/mol. Its IUPAC name is N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID139943938
Molecular FormulaC35H40N4O
Molecular Weight532.73 g/mol
Exact Mass532.32
IUPAC NameN-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide
SMILESCN(C)c1ccc(C(=O)N(Cc2ccc(-c3ccc(CNC4CCCCC4)cc3)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C35H40N4O/c1-38(2)34-20-18-32(19-21-34)35(40)39(26-29-7-6-22-36-23-29)25-28-12-16-31(17-13-28)30-14-10-27(11-15-30)24-37-33-8-4-3-5-9-33/h6-7,10-23,33,37H,3-5,8-9,24-26H2,1-2H3
InChIKeyCRRCBMMKILHSEM-UHFFFAOYSA-N
XLogP7.08
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 139943894
1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943940
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 139943771
N-[[4-(dimethylamino)phenyl]methyl]cyclooctanamine;hydrochloride
CID 17332385
1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943903
4-(dimethylamino)-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 91833864
N-[(4-phenylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 42796236
N-cyclopropyl-4-[3-(dimethylamino)phenyl]-N-(pyridin-3-ylmethyl)benzamide
CID 119064910
4-[(cycloheptylamino)methyl]-N-(4-fluorophenyl)-N-methylbenzamide
CID 67697531
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 139943868
N-[2-(cyclohexylcarbamoylamino)ethyl]-N-(pyridin-3-ylmethyl)acetamide
CID 113055342
N-[[4-(dimethylamino)phenyl]methyl]-3-pyridin-3-ylpropanamide
CID 27888266

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide (CID 139943938) is N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide is CN(C)c1ccc(C(=O)N(Cc2ccc(-c3ccc(CNC4CCCCC4)cc3)cc2)Cc2cccnc2)cc1.
What is the InChIKey of N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is CRRCBMMKILHSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O/c1-38(2)34-20-18-32(19-21-34)35(40)39(26-29-7-6-22-36-23-29)25-28-12-16-31(17-13-28)30-14-10-27(11-15-30)24-37-33-8-4-3-5-9-33/h6-7,10-23,33,37H,3-5,8-9,24-26H2,1-2H3.
What are the key properties of N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide?
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 532.73 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 139943938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).