1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea

C28H34N4O3 — CID 10412628

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](NCc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C28H34N4O3/c1-19(2)24-14-9-15-25(20(3)4)27(24)31-28(33)30-18-26(22-11-6-5-7-12-22)29-17-21-10-8-13-23(16-21)32(34)35/h5-16,19-20,26,29H,17-18H2,1-4H3,(H2,30,31,33)/t26-/m0/s1
InChIKeyREPLDDGMOISVCL-SANMLTNESA-N
MW474.61 g/mol
LogP6.49
Rot. Bonds10

About 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea (PubChem CID 10412628) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea
PubChem CID10412628
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](NCc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C28H34N4O3/c1-19(2)24-14-9-15-25(20(3)4)27(24)31-28(33)30-18-26(22-11-6-5-7-12-22)29-17-21-10-8-13-23(16-21)32(34)35/h5-16,19-20,26,29H,17-18H2,1-4H3,(H2,30,31,33)/t26-/m0/s1
InChIKeyREPLDDGMOISVCL-SANMLTNESA-N
XLogP6.49
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.49
H-Bond Donors ≤ 53
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'}

Analyze 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea
CID 67941917
1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea
CID 142628200
2,6-dichloro-N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]benzamide
CID 10006604
2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179
(2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid
CID 154342917
1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylpropyl)urea
CID 3588413
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide
CID 55070949
N-methyl-2-[(3-nitrophenyl)methylamino]propanamide
CID 61057620
2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347
1-[2,6-di(propan-2-yl)phenyl]-3-[(3-iodophenyl)methyl]urea
CID 3677795
1-[2,6-di(propan-2-yl)phenyl]-3-[2-[1-[(4-fluorophenyl)methoxy]ethylamino]-2-phenylethyl]urea
CID 142640409

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea (CID 10412628) is 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](NCc1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea?
The InChIKey is REPLDDGMOISVCL-SANMLTNESA-N. The full InChI is InChI=1S/C28H34N4O3/c1-19(2)24-14-9-15-25(20(3)4)27(24)31-28(33)30-18-26(22-11-6-5-7-12-22)29-17-21-10-8-13-23(16-21)32(34)35/h5-16,19-20,26,29H,17-18H2,1-4H3,(H2,30,31,33)/t26-/m0/s1.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea has a molecular weight of 474.61 g/mol, XLogP of 6.49, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(3-nitrophenyl)methylamino]-2-phenylethyl]urea is sourced from PubChem (CID 10412628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).