1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea

C18H25ClN4O2 — CID 125177948

IUPAC1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea
SMILESC[C@@H](CCCC(C)(C)O)NC(=O)Nc1ccc(-n2ccnc2)c(Cl)c1
InChIInChI=1S/C18H25ClN4O2/c1-13(5-4-8-18(2,3)25)21-17(24)22-14-6-7-16(15(19)11-14)23-10-9-20-12-23/h6-7,9-13,25H,4-5,8H2,1-3H3,(H2,21,22,24)/t13-/m0/s1
InChIKeyUFAZXTBZXJODQK-ZDUSSCGKSA-N
MW364.88 g/mol
LogP3.98
Rot. Bonds7

About 1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea

1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea (PubChem CID 125177948) has the molecular formula C18H25ClN4O2 and a molecular weight of 364.88 g/mol. Its IUPAC name is 1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea
PubChem CID125177948
Molecular FormulaC18H25ClN4O2
Molecular Weight364.88 g/mol
Exact Mass364.17
IUPAC Name1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea
SMILESC[C@@H](CCCC(C)(C)O)NC(=O)Nc1ccc(-n2ccnc2)c(Cl)c1
InChIInChI=1S/C18H25ClN4O2/c1-13(5-4-8-18(2,3)25)21-17(24)22-14-6-7-16(15(19)11-14)23-10-9-20-12-23/h6-7,9-13,25H,4-5,8H2,1-3H3,(H2,21,22,24)/t13-/m0/s1
InChIKeyUFAZXTBZXJODQK-ZDUSSCGKSA-N
XLogP3.98
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea
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trans-(1R,2R)-N-[3-(3-chloro-4-imidazol-1-ylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
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1-(3-chloro-4-imidazol-1-ylphenyl)-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
CID 134208946

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea (CID 125177948) is 1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea is C[C@@H](CCCC(C)(C)O)NC(=O)Nc1ccc(-n2ccnc2)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea?
The InChIKey is UFAZXTBZXJODQK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25ClN4O2/c1-13(5-4-8-18(2,3)25)21-17(24)22-14-6-7-16(15(19)11-14)23-10-9-20-12-23/h6-7,9-13,25H,4-5,8H2,1-3H3,(H2,21,22,24)/t13-/m0/s1.
What are the key properties of 1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea?
1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea has a molecular weight of 364.88 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-imidazol-1-ylphenyl)-3-[(2S)-6-hydroxy-6-methylheptan-2-yl]urea is sourced from PubChem (CID 125177948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).