N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide

C25H25N5O6 — CID 23734786

IUPACN-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide
SMILESCc1cccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)C2C(=O)NCc2cccc(CN)c2)c1
InChIInChI=1S/C25H25N5O6/c1-16-4-2-7-19(12-16)24(32)28-10-11-29(25(33)20-8-9-21(36-20)30(34)35)23(28)22(31)27-15-18-6-3-5-17(13-18)14-26/h2-9,12-13,23H,10-11,14-15,26H2,1H3,(H,27,31)
InChIKeyWQWZGJXSHSOBAM-UHFFFAOYSA-N
MW491.50 g/mol
LogP2.20
Rot. Bonds7

About N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide

N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide (PubChem CID 23734786) has the molecular formula C25H25N5O6 and a molecular weight of 491.50 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide
PubChem CID23734786
Molecular FormulaC25H25N5O6
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide
SMILESCc1cccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)C2C(=O)NCc2cccc(CN)c2)c1
InChIInChI=1S/C25H25N5O6/c1-16-4-2-7-19(12-16)24(32)28-10-11-29(25(33)20-8-9-21(36-20)30(34)35)23(28)22(31)27-15-18-6-3-5-17(13-18)14-26/h2-9,12-13,23H,10-11,14-15,26H2,1H3,(H,27,31)
InChIKeyWQWZGJXSHSOBAM-UHFFFAOYSA-N
XLogP2.20
TPSA152.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methylbenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide
CID 23829091
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-methylphenyl)methyl]-5-nitrofuran-2-carboxamide
CID 34164755
N-[[3-(aminomethyl)phenyl]methyl]-1-(6-chloropyridine-3-carbonyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide
CID 23937900
phenyl 2-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(3-methoxybenzoyl)imidazolidine-1-carboxylate
CID 23968268
N-[[3-(aminomethyl)phenyl]methyl]-1-(4-tert-butylbenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carboxamide
CID 23821587
N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carboxamide
CID 23828601
N-[[3-(aminomethyl)phenyl]methyl]-1-(3,5-difluorobenzoyl)-3-(pyridine-4-carbonyl)imidazolidine-2-carboxamide
CID 23963930
N-[[3-(aminomethyl)phenyl]methyl]-1-(3,5-difluorobenzoyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]imidazolidine-2-carboxamide
CID 23959792

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide (CID 23734786) is N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide is Cc1cccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)C2C(=O)NCc2cccc(CN)c2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide?
The InChIKey is WQWZGJXSHSOBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O6/c1-16-4-2-7-19(12-16)24(32)28-10-11-29(25(33)20-8-9-21(36-20)30(34)35)23(28)22(31)27-15-18-6-3-5-17(13-18)14-26/h2-9,12-13,23H,10-11,14-15,26H2,1H3,(H,27,31).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide?
N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-1-(3-methylbenzoyl)-3-(5-nitrofuran-2-carbonyl)imidazolidine-2-carboxamide is sourced from PubChem (CID 23734786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).