methyl 4-[[3-(aminomethyl)-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate

C20H18FN5O4 — CID 174832594

IUPACmethyl 4-[[3-(aminomethyl)-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)c(CN)c1
InChIInChI=1S/C20H18FN5O4/c1-30-20(29)17-16(23-10-24-17)19(28)25-14-6-7-15(12(8-14)9-22)26-18(27)11-2-4-13(21)5-3-11/h2-8,10H,9,22H2,1H3,(H,23,24)(H,25,28)(H,26,27)
InChIKeyKFMGTDXVVMZPEU-UHFFFAOYSA-N
MW411.39 g/mol
LogP2.30
Rot. Bonds6

About methyl 4-[[3-(aminomethyl)-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate

methyl 4-[[3-(aminomethyl)-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate (PubChem CID 174832594) has the molecular formula C20H18FN5O4 and a molecular weight of 411.39 g/mol. Its IUPAC name is methyl 4-[[3-(aminomethyl)-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-(aminomethyl)-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate
PubChem CID174832594
Molecular FormulaC20H18FN5O4
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Namemethyl 4-[[3-(aminomethyl)-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)c(CN)c1
InChIInChI=1S/C20H18FN5O4/c1-30-20(29)17-16(23-10-24-17)19(28)25-14-6-7-15(12(8-14)9-22)26-18(27)11-2-4-13(21)5-3-11/h2-8,10H,9,22H2,1H3,(H,23,24)(H,25,28)(H,26,27)
InChIKeyKFMGTDXVVMZPEU-UHFFFAOYSA-N
XLogP2.30
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-(aminomethyl)-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate with MolForge

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Related Compounds

Ilp-IV-15
CID 16746610
ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 847566
ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 959599
Ilp-IV-11
CID 16746616
ethyl 4-{[(2-methylphenyl)amino]carbonyl}-1H-imidazole-5-carboxylate
CID 572364
Ilp-IV-38
CID 16746594
benzyl (2S)-2-[[5-(diethylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate
CID 16196495
2-[[[4-[(3-methylanilino)-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]acetic acid (phenylmethyl) ester
CID 16746602
Ilp-IV-17
CID 16746619
(2S)-2-[[[4-[(3-methylanilino)-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]-3-phenylpropanoic acid (phenylmethyl) ester
CID 16746620
Ilp-IV-42
CID 16746634
ethyl 4-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbonyl]amino]benzoate
CID 16746645

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(aminomethyl)-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[[3-(aminomethyl)-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate (CID 174832594) is methyl 4-[[3-(aminomethyl)-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[3-(aminomethyl)-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[[3-(aminomethyl)-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate is COC(=O)c1[nH]cnc1C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)c(CN)c1.
What is the InChIKey of methyl 4-[[3-(aminomethyl)-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate?
The InChIKey is KFMGTDXVVMZPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O4/c1-30-20(29)17-16(23-10-24-17)19(28)25-14-6-7-15(12(8-14)9-22)26-18(27)11-2-4-13(21)5-3-11/h2-8,10H,9,22H2,1H3,(H,23,24)(H,25,28)(H,26,27).
What are the key properties of methyl 4-[[3-(aminomethyl)-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate?
methyl 4-[[3-(aminomethyl)-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate has a molecular weight of 411.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(aminomethyl)-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 174832594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).