N-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide

C31H30FN3O3 — CID 23994598

IUPACN-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCOc1ccc(CC(=O)N(Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)Cc2cccc(CN)c2)cc1
InChIInChI=1S/C31H30FN3O3/c1-38-29-15-7-22(8-16-29)18-30(36)35(21-25-4-2-3-24(17-25)19-33)20-23-5-13-28(14-6-23)34-31(37)26-9-11-27(32)12-10-26/h2-17H,18-21,33H2,1H3,(H,34,37)
InChIKeyUQDRPUPJBVCBOQ-UHFFFAOYSA-N
MW511.60 g/mol
LogP5.32
Rot. Bonds10

About N-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide

N-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide (PubChem CID 23994598) has the molecular formula C31H30FN3O3 and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
PubChem CID23994598
Molecular FormulaC31H30FN3O3
Molecular Weight511.60 g/mol
Exact Mass511.23
IUPAC NameN-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCOc1ccc(CC(=O)N(Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)Cc2cccc(CN)c2)cc1
InChIInChI=1S/C31H30FN3O3/c1-38-29-15-7-22(8-16-29)18-30(36)35(21-25-4-2-3-24(17-25)19-33)20-23-5-13-28(14-6-23)34-31(37)26-9-11-27(32)12-10-26/h2-17H,18-21,33H2,1H3,(H,34,37)
InChIKeyUQDRPUPJBVCBOQ-UHFFFAOYSA-N
XLogP5.32
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide
CID 23826240
4-(aminomethyl)-N-(3-methoxyphenyl)benzamide
CID 16796099
N-[(4-fluorophenyl)methyl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 87005885
(3-fluorophenyl)methyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 2224729
N-[4-[[[2-(4-methoxyphenyl)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide
CID 3349610
1-N-[2-(4-fluorophenyl)ethyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109048012
4-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methoxyphenyl)benzamide
CID 53282493
3-N-(4-fluorophenyl)-1-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109055517
1-N-[2-(4-fluorophenyl)ethyl]-3-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109055448
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[[2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 3904974
N-[[3-(aminomethyl)phenyl]methyl]-4-fluoro-N-methylbenzamide
CID 43248673
ethyl 4-[[[2-(4-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091563

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide (CID 23994598) is N-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide is COc1ccc(CC(=O)N(Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)Cc2cccc(CN)c2)cc1.
What is the InChIKey of N-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide?
The InChIKey is UQDRPUPJBVCBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O3/c1-38-29-15-7-22(8-16-29)18-30(36)35(21-25-4-2-3-24(17-25)19-33)20-23-5-13-28(14-6-23)34-31(37)26-9-11-27(32)12-10-26/h2-17H,18-21,33H2,1H3,(H,34,37).
What are the key properties of N-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide?
N-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide has a molecular weight of 511.60 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 23994598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).