N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide

C35H39N3O2 — CID 139943894

IUPACN-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(CNC4CCCCCC4)cc3)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C35H39N3O2/c1-40-34-20-18-32(19-21-34)35(39)38(26-29-7-6-22-36-23-29)25-28-12-16-31(17-13-28)30-14-10-27(11-15-30)24-37-33-8-4-2-3-5-9-33/h6-7,10-23,33,37H,2-5,8-9,24-26H2,1H3
InChIKeyXSIABHDKHGLCBW-UHFFFAOYSA-N
MW533.72 g/mol
LogP7.41
Rot. Bonds10

About N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide

N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 139943894) has the molecular formula C35H39N3O2 and a molecular weight of 533.72 g/mol. Its IUPAC name is N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
PubChem CID139943894
Molecular FormulaC35H39N3O2
Molecular Weight533.72 g/mol
Exact Mass533.30
IUPAC NameN-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(CNC4CCCCCC4)cc3)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C35H39N3O2/c1-40-34-20-18-32(19-21-34)35(39)38(26-29-7-6-22-36-23-29)25-28-12-16-31(17-13-28)30-14-10-27(11-15-30)24-37-33-8-4-2-3-5-9-33/h6-7,10-23,33,37H,2-5,8-9,24-26H2,1H3
InChIKeyXSIABHDKHGLCBW-UHFFFAOYSA-N
XLogP7.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-4-(dimethylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 139943938
1-[[4-[3-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943903
1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 139943940
1-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-3-pyridinyl)methyl]urea
CID 139943901
N-[(4-methoxyphenyl)methyl]cycloheptanamine
CID 784052
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 139943771
N-[(4-but-2-ynoxyphenyl)methyl]-4-phenyl-N-(pyridin-3-ylmethyl)benzamide
CID 42429960
N-[(4-phenylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 42796236
3,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 51121582
N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 35541680
4-[cyclohexyl(methyl)amino]-2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 42670444
N-[[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]methyl]-1-[4-(furan-2-yl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 139943868

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide (CID 139943894) is N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(C(=O)N(Cc2ccc(-c3ccc(CNC4CCCCCC4)cc3)cc2)Cc2cccnc2)cc1.
What is the InChIKey of N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is XSIABHDKHGLCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O2/c1-40-34-20-18-32(19-21-34)35(39)38(26-29-7-6-22-36-23-29)25-28-12-16-31(17-13-28)30-14-10-27(11-15-30)24-37-33-8-4-2-3-5-9-33/h6-7,10-23,33,37H,2-5,8-9,24-26H2,1H3.
What are the key properties of N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide?
N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 533.72 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(cycloheptylamino)methyl]phenyl]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 139943894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).