1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(3-imidazol-1-ylpropyl)-1-methylurea

C17H24N4O2 — CID 97020321

IUPAC1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(3-imidazol-1-ylpropyl)-1-methylurea
SMILESC[C@@H](Cc1ccc(O)cc1)N(C)C(=O)NCCCn1ccnc1
InChIInChI=1S/C17H24N4O2/c1-14(12-15-4-6-16(22)7-5-15)20(2)17(23)19-8-3-10-21-11-9-18-13-21/h4-7,9,11,13-14,22H,3,8,10,12H2,1-2H3,(H,19,23)/t14-/m0/s1
InChIKeyOJAVCJYOXOUESU-AWEZNQCLSA-N
MW316.40 g/mol
LogP2.25
Rot. Bonds7

About 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(3-imidazol-1-ylpropyl)-1-methylurea

1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(3-imidazol-1-ylpropyl)-1-methylurea (PubChem CID 97020321) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(3-imidazol-1-ylpropyl)-1-methylurea.

Molecular Properties

Compound Name1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(3-imidazol-1-ylpropyl)-1-methylurea
PubChem CID97020321
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(3-imidazol-1-ylpropyl)-1-methylurea
SMILESC[C@@H](Cc1ccc(O)cc1)N(C)C(=O)NCCCn1ccnc1
InChIInChI=1S/C17H24N4O2/c1-14(12-15-4-6-16(22)7-5-15)20(2)17(23)19-8-3-10-21-11-9-18-13-21/h4-7,9,11,13-14,22H,3,8,10,12H2,1-2H3,(H,19,23)/t14-/m0/s1
InChIKeyOJAVCJYOXOUESU-AWEZNQCLSA-N
XLogP2.25
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide
CID 28994199
2-[3-imidazol-1-ylpropylcarbamoyl(methyl)amino]acetic acid
CID 43135799
5-ethyl-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide
CID 47027033
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508
2-chloro-N-(3-imidazol-1-ylpropyl)-2-phenylacetamide
CID 43243129
2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070
2-[3-imidazol-1-ylpropylcarbamoyl(propyl)amino]acetic acid
CID 61184302
(2S)-2-(benzenesulfonamido)-N-(3-imidazol-1-ylpropyl)propanamide
CID 124507638
1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)propan-2-amine
CID 57069299
2-[4-imidazol-1-ylbutylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 62822054
2-(dimethylamino)-N-(3-imidazol-1-ylpropyl)benzamide
CID 110463562
N-(3-imidazol-1-ylpropyl)-2-(2-methoxyphenoxy)propanamide
CID 17200482

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(3-imidazol-1-ylpropyl)-1-methylurea?
The IUPAC name of 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(3-imidazol-1-ylpropyl)-1-methylurea (CID 97020321) is 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(3-imidazol-1-ylpropyl)-1-methylurea.
What is the SMILES notation for 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(3-imidazol-1-ylpropyl)-1-methylurea?
The canonical SMILES for 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(3-imidazol-1-ylpropyl)-1-methylurea is C[C@@H](Cc1ccc(O)cc1)N(C)C(=O)NCCCn1ccnc1.
What is the InChIKey of 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(3-imidazol-1-ylpropyl)-1-methylurea?
The InChIKey is OJAVCJYOXOUESU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-14(12-15-4-6-16(22)7-5-15)20(2)17(23)19-8-3-10-21-11-9-18-13-21/h4-7,9,11,13-14,22H,3,8,10,12H2,1-2H3,(H,19,23)/t14-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(3-imidazol-1-ylpropyl)-1-methylurea?
1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(3-imidazol-1-ylpropyl)-1-methylurea has a molecular weight of 316.40 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(3-imidazol-1-ylpropyl)-1-methylurea is sourced from PubChem (CID 97020321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).