N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide

C23H26FN5O2 — CID 170342277

IUPACN-[4-[(1-amino-2-fluoroethylidene)amino]-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCC/N=C(/N)CF)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C23H26FN5O2/c1-31-20-12-6-5-10-17(20)23(30)29-18(11-7-13-26-21(25)14-24)22-27-15-19(28-22)16-8-3-2-4-9-16/h2-6,8-10,12,15,18H,7,11,13-14H2,1H3,(H2,25,26)(H,27,28)(H,29,30)
InChIKeyUBHGYFKYOFCHSN-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.66
Rot. Bonds10

About N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide

N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide (PubChem CID 170342277) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[(1-amino-2-fluoroethylidene)amino]-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide
PubChem CID170342277
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC NameN-[4-[(1-amino-2-fluoroethylidene)amino]-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCC/N=C(/N)CF)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C23H26FN5O2/c1-31-20-12-6-5-10-17(20)23(30)29-18(11-7-13-26-21(25)14-24)22-27-15-19(28-22)16-8-3-2-4-9-16/h2-6,8-10,12,15,18H,7,11,13-14H2,1H3,(H2,25,26)(H,27,28)(H,29,30)
InChIKeyUBHGYFKYOFCHSN-UHFFFAOYSA-N
XLogP3.66
TPSA105.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-amino-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide
CID 170342320
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580796
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(5-cyclopentyl-1,3-oxazol-2-yl)butyl]-3,5-dimethoxynaphthalene-2-carboxamide
CID 170424733
N-[5-[(1-amino-2-fluoroethylidene)amino]-1-[(3-methylphenyl)methylamino]-1-oxopentan-2-yl]-2-methoxy-5-phenylbenzamide
CID 174218699
3-(2-methoxyethoxy)-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide
CID 51099230
3-(2-methoxyethoxy)-N-[(1R)-1-(5-phenyl-1H-imidazol-2-yl)propyl]propanamide
CID 94821044
N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]-3-propan-2-yloxypropanamide
CID 94814571
N-[(2S)-5-[(1-amino-2-fluoroethylidene)amino]-1-[(4-fluorophenyl)methylamino]-1-oxopentan-2-yl]-3,5-dimethoxynaphthalene-2-carboxamide
CID 167167099
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171932958
2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid
CID 134580822
2-[[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-propan-2-ylbenzimidazol-2-yl)butyl]carbamoyl]-5-phenylbenzoic acid
CID 134580840
2-iodo-N-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzamide
CID 47084192

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide?
The IUPAC name of N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide (CID 170342277) is N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide.
What is the SMILES notation for N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide?
The canonical SMILES for N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(CCC/N=C(/N)CF)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide?
The InChIKey is UBHGYFKYOFCHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-31-20-12-6-5-10-17(20)23(30)29-18(11-7-13-26-21(25)14-24)22-27-15-19(28-22)16-8-3-2-4-9-16/h2-6,8-10,12,15,18H,7,11,13-14H2,1H3,(H2,25,26)(H,27,28)(H,29,30).
What are the key properties of N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide?
N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide has a molecular weight of 423.49 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(5-phenyl-1H-imidazol-2-yl)butyl]-2-methoxybenzamide is sourced from PubChem (CID 170342277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).