N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-3-methylimidazole-4-carboxamide

C18H24N4O4 — CID 129206725

IUPACN-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-3-methylimidazole-4-carboxamide
SMILESCCO[C@H](CNC(=O)c1cncn1C)[C@@H](O)CNC(=O)c1ccccc1
InChIInChI=1S/C18H24N4O4/c1-3-26-16(11-21-18(25)14-9-19-12-22(14)2)15(23)10-20-17(24)13-7-5-4-6-8-13/h4-9,12,15-16,23H,3,10-11H2,1-2H3,(H,20,24)(H,21,25)/t15-,16+/m0/s1
InChIKeyCLPNQPKTBWUBEL-JKSUJKDBSA-N
MW360.41 g/mol
LogP0.35
Rot. Bonds9

About N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-3-methylimidazole-4-carboxamide

N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-3-methylimidazole-4-carboxamide (PubChem CID 129206725) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-3-methylimidazole-4-carboxamide
PubChem CID129206725
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC NameN-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-3-methylimidazole-4-carboxamide
SMILESCCO[C@H](CNC(=O)c1cncn1C)[C@@H](O)CNC(=O)c1ccccc1
InChIInChI=1S/C18H24N4O4/c1-3-26-16(11-21-18(25)14-9-19-12-22(14)2)15(23)10-20-17(24)13-7-5-4-6-8-13/h4-9,12,15-16,23H,3,10-11H2,1-2H3,(H,20,24)(H,21,25)/t15-,16+/m0/s1
InChIKeyCLPNQPKTBWUBEL-JKSUJKDBSA-N
XLogP0.35
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]pyrimidine-5-carboxamide
CID 129207253
N-(3-ethyl-2-hydroxypentyl)-3-methylimidazole-4-carboxamide
CID 107261964
N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-2-(dimethylamino)benzamide
CID 129207042
N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-2,4-dichlorobenzamide
CID 129206716
N-(2-hydroxy-4-methylpentyl)-3-methylimidazole-4-carboxamide
CID 107155312
N-[2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide
CID 122568960
N-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-methylimidazole-4-carboxamide
CID 125445492
N-(2-bromopentyl)-3-methylimidazole-4-carboxamide
CID 103512206
3-methyl-N-propylimidazole-4-carboxamide
CID 23552392
N-(2-bromo-3-methylbutyl)-3-methylimidazole-4-carboxamide
CID 103512202
(2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107834565
N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 6542363

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-3-methylimidazole-4-carboxamide (CID 129206725) is N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-3-methylimidazole-4-carboxamide is CCO[C@H](CNC(=O)c1cncn1C)[C@@H](O)CNC(=O)c1ccccc1.
What is the InChIKey of N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-3-methylimidazole-4-carboxamide?
The InChIKey is CLPNQPKTBWUBEL-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-3-26-16(11-21-18(25)14-9-19-12-22(14)2)15(23)10-20-17(24)13-7-5-4-6-8-13/h4-9,12,15-16,23H,3,10-11H2,1-2H3,(H,20,24)(H,21,25)/t15-,16+/m0/s1.
What are the key properties of N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-3-methylimidazole-4-carboxamide?
N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-3-methylimidazole-4-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 0.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-4-benzamido-2-ethoxy-3-hydroxybutyl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 129206725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).