N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-methoxybenzamide

C24H30FN5O3 — CID 118376349

IUPACN-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-methoxybenzamide
SMILESCNC(CC(N=O)c1ccc(F)cc1)N/C(=N\C1CCCC1)NC(=O)c1cccc(OC)c1
InChIInChI=1S/C24H30FN5O3/c1-26-22(15-21(30-32)16-10-12-18(25)13-11-16)28-24(27-19-7-3-4-8-19)29-23(31)17-6-5-9-20(14-17)33-2/h5-6,9-14,19,21-22,26H,3-4,7-8,15H2,1-2H3,(H2,27,28,29,31)
InChIKeyWVFAWWZDXLAKBN-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.90
Rot. Bonds9

About N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-methoxybenzamide

N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-methoxybenzamide (PubChem CID 118376349) has the molecular formula C24H30FN5O3 and a molecular weight of 455.53 g/mol. Its IUPAC name is N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-methoxybenzamide
PubChem CID118376349
Molecular FormulaC24H30FN5O3
Molecular Weight455.53 g/mol
Exact Mass455.23
IUPAC NameN-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-methoxybenzamide
SMILESCNC(CC(N=O)c1ccc(F)cc1)N/C(=N\C1CCCC1)NC(=O)c1cccc(OC)c1
InChIInChI=1S/C24H30FN5O3/c1-26-22(15-21(30-32)16-10-12-18(25)13-11-16)28-24(27-19-7-3-4-8-19)29-23(31)17-6-5-9-20(14-17)33-2/h5-6,9-14,19,21-22,26H,3-4,7-8,15H2,1-2H3,(H2,27,28,29,31)
InChIKeyWVFAWWZDXLAKBN-UHFFFAOYSA-N
XLogP3.90
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide
CID 118376451
N-[(R)-cyano-(4-fluorophenyl)methyl]-3-methoxybenzamide
CID 9246130
N-cyclopropyl-3-methoxybenzamide
CID 900156
N-[2-(cyclopentanecarbonylamino)ethyl]-3-methoxybenzamide
CID 134039540
3-[(3-methoxybenzoyl)amino]butanoic acid
CID 43092439
(4-fluorophenyl)methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 7899297
3-methoxy-N-[(2-methyl-1-phenylpropylidene)amino]benzamide
CID 4152734
N-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 70940978
N-(2-amino-1-cyclohexylethyl)-3-methoxybenzamide;hydrochloride
CID 119591989
N-cyclohexyl-1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide
CID 4266674
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860533
(3-methoxyphenyl)-[(2R)-piperidin-2-yl]methanone
CID 95442884

Frequently Asked Questions

What is the IUPAC name of N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-methoxybenzamide?
The IUPAC name of N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-methoxybenzamide (CID 118376349) is N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-methoxybenzamide.
What is the SMILES notation for N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-methoxybenzamide?
The canonical SMILES for N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-methoxybenzamide is CNC(CC(N=O)c1ccc(F)cc1)N/C(=N\C1CCCC1)NC(=O)c1cccc(OC)c1.
What is the InChIKey of N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-methoxybenzamide?
The InChIKey is WVFAWWZDXLAKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O3/c1-26-22(15-21(30-32)16-10-12-18(25)13-11-16)28-24(27-19-7-3-4-8-19)29-23(31)17-6-5-9-20(14-17)33-2/h5-6,9-14,19,21-22,26H,3-4,7-8,15H2,1-2H3,(H2,27,28,29,31).
What are the key properties of N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-methoxybenzamide?
N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-methoxybenzamide has a molecular weight of 455.53 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-methoxybenzamide is sourced from PubChem (CID 118376349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).