3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea

C24H32N4O3 — CID 47032536

IUPAC3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)Nc1ccccc1CN(C)C1CCCCC1
InChIInChI=1S/C24H32N4O3/c1-18(19-11-9-14-22(16-19)28(30)31)27(3)24(29)25-23-15-8-7-10-20(23)17-26(2)21-12-5-4-6-13-21/h7-11,14-16,18,21H,4-6,12-13,17H2,1-3H3,(H,25,29)
InChIKeyNFMIJICCFRWOOZ-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.58
Rot. Bonds7

About 3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea

3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea (PubChem CID 47032536) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea
PubChem CID47032536
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)Nc1ccccc1CN(C)C1CCCCC1
InChIInChI=1S/C24H32N4O3/c1-18(19-11-9-14-22(16-19)28(30)31)27(3)24(29)25-23-15-8-7-10-20(23)17-26(2)21-12-5-4-6-13-21/h7-11,14-16,18,21H,4-6,12-13,17H2,1-3H3,(H,25,29)
InChIKeyNFMIJICCFRWOOZ-UHFFFAOYSA-N
XLogP5.58
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.58
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

1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea
CID 55696959
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-N'-[(1R)-1-phenylethyl]butanediamide
CID 97088995
3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea
CID 94034612
3-(4-cyanophenyl)-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea
CID 47023587
1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea
CID 51935198
1-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3-hydroxybutyl)urea
CID 111336789
1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560902
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-phenoxypropanamide
CID 42940630
1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561058
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide
CID 92514415
1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine
CID 79117559
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-(2-methoxyphenyl)acetamide
CID 51307622

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea?
The IUPAC name of 3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea (CID 47032536) is 3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea.
What is the SMILES notation for 3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea?
The canonical SMILES for 3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)Nc1ccccc1CN(C)C1CCCCC1.
What is the InChIKey of 3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea?
The InChIKey is NFMIJICCFRWOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-18(19-11-9-14-22(16-19)28(30)31)27(3)24(29)25-23-15-8-7-10-20(23)17-26(2)21-12-5-4-6-13-21/h7-11,14-16,18,21H,4-6,12-13,17H2,1-3H3,(H,25,29).
What are the key properties of 3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea?
3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea has a molecular weight of 424.55 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea is sourced from PubChem (CID 47032536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).