1-cyclopropyl-3-(2-methyl-4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea

C17H18N4O3 — CID 86797034

IUPAC1-cyclopropyl-3-(2-methyl-4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)N(Cc1cccnc1)C1CC1
InChIInChI=1S/C17H18N4O3/c1-12-9-15(21(23)24)6-7-16(12)19-17(22)20(14-4-5-14)11-13-3-2-8-18-10-13/h2-3,6-10,14H,4-5,11H2,1H3,(H,19,22)
InChIKeyXPAMODLCRXEDQL-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.49
Rot. Bonds5

About 1-cyclopropyl-3-(2-methyl-4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea

1-cyclopropyl-3-(2-methyl-4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 86797034) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-cyclopropyl-3-(2-methyl-4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-(2-methyl-4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea
PubChem CID86797034
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name1-cyclopropyl-3-(2-methyl-4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)N(Cc1cccnc1)C1CC1
InChIInChI=1S/C17H18N4O3/c1-12-9-15(21(23)24)6-7-16(12)19-17(22)20(14-4-5-14)11-13-3-2-8-18-10-13/h2-3,6-10,14H,4-5,11H2,1H3,(H,19,22)
InChIKeyXPAMODLCRXEDQL-UHFFFAOYSA-N
XLogP3.49
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[cyclopropyl(pyridin-3-ylmethyl)amino]-N-(4-iodo-2-methylphenyl)acetamide
CID 112801637
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
3-cyclopentyl-1-cyclopropyl-1-(pyridin-3-ylmethyl)urea
CID 71937848
N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 86984238
N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90521019
1-cyclopropyl-1-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea
CID 119060069
1-cyclopropyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-(pyridin-3-ylmethyl)urea
CID 126785941
3,5-dinitro-N,N-bis(pyridin-3-ylmethyl)benzamide
CID 132554500
N-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149211
N-[4-methyl-3-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]cyclopentanecarboxamide
CID 118776111
ethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate
CID 71914572
3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
CID 17132518

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(2-methyl-4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-cyclopropyl-3-(2-methyl-4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea (CID 86797034) is 1-cyclopropyl-3-(2-methyl-4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-cyclopropyl-3-(2-methyl-4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-cyclopropyl-3-(2-methyl-4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea is Cc1cc([N+](=O)[O-])ccc1NC(=O)N(Cc1cccnc1)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-(2-methyl-4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea?
The InChIKey is XPAMODLCRXEDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-12-9-15(21(23)24)6-7-16(12)19-17(22)20(14-4-5-14)11-13-3-2-8-18-10-13/h2-3,6-10,14H,4-5,11H2,1H3,(H,19,22).
What are the key properties of 1-cyclopropyl-3-(2-methyl-4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea?
1-cyclopropyl-3-(2-methyl-4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea has a molecular weight of 326.36 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(2-methyl-4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 86797034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).