N-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide

C20H30N4O3 — CID 70098682

IUPACN-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
SMILESC[C@H](O)[C@@H](CCc1ccccc1OCCCN(C)C)NC(=O)c1cnc[nH]1
InChIInChI=1S/C20H30N4O3/c1-15(25)17(23-20(26)18-13-21-14-22-18)10-9-16-7-4-5-8-19(16)27-12-6-11-24(2)3/h4-5,7-8,13-15,17,25H,6,9-12H2,1-3H3,(H,21,22)(H,23,26)/t15-,17+/m0/s1
InChIKeyDBBQHFMWUXUEJH-DOTOQJQBSA-N
MW374.49 g/mol
LogP1.85
Rot. Bonds11

About N-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide

N-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide (PubChem CID 70098682) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
PubChem CID70098682
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC NameN-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide
SMILESC[C@H](O)[C@@H](CCc1ccccc1OCCCN(C)C)NC(=O)c1cnc[nH]1
InChIInChI=1S/C20H30N4O3/c1-15(25)17(23-20(26)18-13-21-14-22-18)10-9-16-7-4-5-8-19(16)27-12-6-11-24(2)3/h4-5,7-8,13-15,17,25H,6,9-12H2,1-3H3,(H,21,22)(H,23,26)/t15-,17+/m0/s1
InChIKeyDBBQHFMWUXUEJH-DOTOQJQBSA-N
XLogP1.85
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide
CID 155883051
2-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxamide
CID 13621690
1-[4-[3-[4-(1H-imidazole-5-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one
CID 10341609
N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-methyl-1H-imidazole-2-carboxamide
CID 44522127
N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide
CID 44532653
N-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxobutan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide
CID 162653640
N-[[2-(difluoromethoxy)phenyl]methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide
CID 162672685
N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-2-(3-methylpyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide
CID 162673899
N-[[2-(difluoromethoxy)phenyl]methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-2-(pyrrolidine-1-carbonyl)-1H-imidazole-5-carboxamide
CID 162676762
N-[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-1H-imidazole-5-carboxamide
CID 56953916
(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-[(4-propoxyphenyl)methyl]propanamide
CID 66571937
2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-imidazole-5-carboxamide
CID 137657894

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide (CID 70098682) is N-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide is C[C@H](O)[C@@H](CCc1ccccc1OCCCN(C)C)NC(=O)c1cnc[nH]1.
What is the InChIKey of N-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide?
The InChIKey is DBBQHFMWUXUEJH-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-15(25)17(23-20(26)18-13-21-14-22-18)10-9-16-7-4-5-8-19(16)27-12-6-11-24(2)3/h4-5,7-8,13-15,17,25H,6,9-12H2,1-3H3,(H,21,22)(H,23,26)/t15-,17+/m0/s1.
What are the key properties of N-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide?
N-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 1.85, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[2-[3-(dimethylamino)propoxy]phenyl]-4-hydroxypentan-3-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 70098682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).