N-[[3-(aminomethyl)phenyl]methyl]-1-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide

C26H26ClN5O3 — CID 23937900

IUPACN-[[3-(aminomethyl)phenyl]methyl]-1-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)nc3)C2C(=O)NCc2cccc(CN)c2)cc1
InChIInChI=1S/C26H26ClN5O3/c1-17-5-7-20(8-6-17)25(34)31-11-12-32(26(35)21-9-10-22(27)29-16-21)24(31)23(33)30-15-19-4-2-3-18(13-19)14-28/h2-10,13,16,24H,11-12,14-15,28H2,1H3,(H,30,33)
InChIKeyJBCPTHXDFNBQEY-UHFFFAOYSA-N
MW491.98 g/mol
LogP2.74
Rot. Bonds6

About N-[[3-(aminomethyl)phenyl]methyl]-1-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide

N-[[3-(aminomethyl)phenyl]methyl]-1-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide (PubChem CID 23937900) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-1-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-1-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide
PubChem CID23937900
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-1-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)nc3)C2C(=O)NCc2cccc(CN)c2)cc1
InChIInChI=1S/C26H26ClN5O3/c1-17-5-7-20(8-6-17)25(34)31-11-12-32(26(35)21-9-10-22(27)29-16-21)24(31)23(33)30-15-19-4-2-3-18(13-19)14-28/h2-10,13,16,24H,11-12,14-15,28H2,1H3,(H,30,33)
InChIKeyJBCPTHXDFNBQEY-UHFFFAOYSA-N
XLogP2.74
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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
2-N-[[3-(aminomethyl)phenyl]methyl]-3-(4-tert-butylbenzoyl)-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide
CID 23853637
N-[[3-(aminomethyl)phenyl]methyl]-1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carboxamide
CID 23963930
N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide
CID 23821587
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
phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate
CID 23968268
N-(2-aminoethyl)-1-(3-bromobenzoyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide
CID 23884474
N'-[[3-(aminomethyl)phenyl]methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108518093
2-N-[[3-(aminomethyl)phenyl]methyl]-3-N-(3,4-dichlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide
CID 23907719

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide (CID 23937900) is N-[[3-(aminomethyl)phenyl]methyl]-1-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-1-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-1-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide is Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)nc3)C2C(=O)NCc2cccc(CN)c2)cc1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-1-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide?
The InChIKey is JBCPTHXDFNBQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-17-5-7-20(8-6-17)25(34)31-11-12-32(26(35)21-9-10-22(27)29-16-21)24(31)23(33)30-15-19-4-2-3-18(13-19)14-28/h2-10,13,16,24H,11-12,14-15,28H2,1H3,(H,30,33).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-1-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide?
N-[[3-(aminomethyl)phenyl]methyl]-1-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 2.74, 6 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-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide is sourced from PubChem (CID 23937900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).