phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate

C27H28N4O5 — CID 23968268

IUPACphenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate
SMILESCOc1cccc(C(=O)N2CCN(C(=O)Oc3ccccc3)C2C(=O)NCc2cccc(CN)c2)c1
InChIInChI=1S/C27H28N4O5/c1-35-23-12-6-9-21(16-23)26(33)30-13-14-31(27(34)36-22-10-3-2-4-11-22)25(30)24(32)29-18-20-8-5-7-19(15-20)17-28/h2-12,15-16,25H,13-14,17-18,28H2,1H3,(H,29,32)
InChIKeyCYDUTSOXFDUOPD-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.75
Rot. Bonds7

About phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate

phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate (PubChem CID 23968268) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate
PubChem CID23968268
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Namephenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate
SMILESCOc1cccc(C(=O)N2CCN(C(=O)Oc3ccccc3)C2C(=O)NCc2cccc(CN)c2)c1
InChIInChI=1S/C27H28N4O5/c1-35-23-12-6-9-21(16-23)26(33)30-13-14-31(27(34)36-22-10-3-2-4-11-22)25(30)24(32)29-18-20-8-5-7-19(15-20)17-28/h2-12,15-16,25H,13-14,17-18,28H2,1H3,(H,29,32)
InChIKeyCYDUTSOXFDUOPD-UHFFFAOYSA-N
XLogP2.75
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide
CID 23821587
1-acetyl-N-[[3-(aminomethyl)phenyl]methyl]-3-(3-methylbenzoyl)imidazolidine-2-carboxamide
CID 23797254
N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carboxamide
CID 23996818
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-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carboxamide
CID 23963930
phenyl 2-[(4-aminocyclohexyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-1-carboxylate
CID 23884026
(2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985907
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-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide
CID 23828601
[(2R)-1-(3-methoxybenzoyl)piperidin-2-yl]methylurea
CID 95306637

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate?
The IUPAC name of phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate (CID 23968268) is phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate.
What is the SMILES notation for phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate?
The canonical SMILES for phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate is COc1cccc(C(=O)N2CCN(C(=O)Oc3ccccc3)C2C(=O)NCc2cccc(CN)c2)c1.
What is the InChIKey of phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate?
The InChIKey is CYDUTSOXFDUOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-35-23-12-6-9-21(16-23)26(33)30-13-14-31(27(34)36-22-10-3-2-4-11-22)25(30)24(32)29-18-20-8-5-7-19(15-20)17-28/h2-12,15-16,25H,13-14,17-18,28H2,1H3,(H,29,32).
What are the key properties of phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate?
phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate is sourced from PubChem (CID 23968268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).