1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea

C23H27N5O3 — CID 42699785

IUPAC1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N(CCCn2ccnc2)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H27N5O3/c1-18(2)20-6-8-21(9-7-20)25-23(29)27(14-3-13-26-15-12-24-17-26)16-19-4-10-22(11-5-19)28(30)31/h4-12,15,17-18H,3,13-14,16H2,1-2H3,(H,25,29)
InChIKeyANVALDDZVIOULM-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.04
Rot. Bonds9

About 1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea

1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 42699785) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID42699785
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N(CCCn2ccnc2)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H27N5O3/c1-18(2)20-6-8-21(9-7-20)25-23(29)27(14-3-13-26-15-12-24-17-26)16-19-4-10-22(11-5-19)28(30)31/h4-12,15,17-18H,3,13-14,16H2,1-2H3,(H,25,29)
InChIKeyANVALDDZVIOULM-UHFFFAOYSA-N
XLogP5.04
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)urea
CID 47023595
3-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42699799
1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea
CID 47815545
1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42701145
3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea
CID 42706560
3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride
CID 17155577
3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 61494970
N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide
CID 42767507
4-imidazol-1-yl-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 61069052
1-benzyl-1-(2-hydroxyethyl)-3-(4-propan-2-ylphenyl)urea
CID 110896720
1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea
CID 60582881
(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine
CID 97229964

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea (CID 42699785) is 1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)N(CCCn2ccnc2)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is ANVALDDZVIOULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-18(2)20-6-8-21(9-7-20)25-23(29)27(14-3-13-26-15-12-24-17-26)16-19-4-10-22(11-5-19)28(30)31/h4-12,15,17-18H,3,13-14,16H2,1-2H3,(H,25,29).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea?
1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 421.50 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 42699785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).