N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide

C31H36N4O4 — CID 23821587

IUPACN-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)C2C(=O)NCc2cccc(CN)c2)c1
InChIInChI=1S/C31H36N4O4/c1-31(2,3)25-13-11-23(12-14-25)29(37)34-15-16-35(30(38)24-9-6-10-26(18-24)39-4)28(34)27(36)33-20-22-8-5-7-21(17-22)19-32/h5-14,17-18,28H,15-16,19-20,32H2,1-4H3,(H,33,36)
InChIKeyYDJJHAHRHKDRSU-UHFFFAOYSA-N
MW528.65 g/mol
LogP3.69
Rot. Bonds7

About N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide

N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide (PubChem CID 23821587) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide
PubChem CID23821587
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)C2C(=O)NCc2cccc(CN)c2)c1
InChIInChI=1S/C31H36N4O4/c1-31(2,3)25-13-11-23(12-14-25)29(37)34-15-16-35(30(38)24-9-6-10-26(18-24)39-4)28(34)27(36)33-20-22-8-5-7-21(17-22)19-32/h5-14,17-18,28H,15-16,19-20,32H2,1-4H3,(H,33,36)
InChIKeyYDJJHAHRHKDRSU-UHFFFAOYSA-N
XLogP3.69
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate
CID 23968268
N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carboxamide
CID 23996818
1-acetyl-N-[[3-(aminomethyl)phenyl]methyl]-3-(3-methylbenzoyl)imidazolidine-2-carboxamide
CID 23797254
N-[[3-(aminomethyl)phenyl]methyl]-1-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide
CID 23937900
N-[[3-(aminomethyl)phenyl]methyl]-1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carboxamide
CID 23963930
2-N-[[3-(aminomethyl)phenyl]methyl]-3-(3-fluorobenzoyl)-1-N-(4-methylphenyl)imidazolidine-1,2-dicarboxamide
CID 23735131
N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide
CID 23734786
N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide
CID 23829091
N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide
CID 23828601
4-tert-butyl-N-[2-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 55955388
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
(2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985907

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide (CID 23821587) is N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide is COc1cccc(C(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)C2C(=O)NCc2cccc(CN)c2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide?
The InChIKey is YDJJHAHRHKDRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-31(2,3)25-13-11-23(12-14-25)29(37)34-15-16-35(30(38)24-9-6-10-26(18-24)39-4)28(34)27(36)33-20-22-8-5-7-21(17-22)19-32/h5-14,17-18,28H,15-16,19-20,32H2,1-4H3,(H,33,36).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide?
N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide has a molecular weight of 528.65 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide is sourced from PubChem (CID 23821587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).