tert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C33H46N6O9 — CID 173231608

IUPACtert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1CCC(Nc2ccc([N+](=O)[O-])cc2C(=O)NCc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C33H46N6O9/c1-32(2,3)47-30(41)37-29(34)38(31(42)48-33(4,5)6)22-12-10-21(11-13-22)36-25-15-14-23(39(43)44)18-24(25)28(40)35-19-20-9-16-26(45-7)27(17-20)46-8/h9,14-18,21-22,36H,10-13,19H2,1-8H3,(H,35,40)(H2,34,37,41)
InChIKeySTRDNJINLNUWCD-UHFFFAOYSA-N
MW670.76 g/mol
LogP5.96
Rot. Bonds9

About tert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 173231608) has the molecular formula C33H46N6O9 and a molecular weight of 670.76 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID173231608
Molecular FormulaC33H46N6O9
Molecular Weight670.76 g/mol
Exact Mass670.33
IUPAC Nametert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1CCC(Nc2ccc([N+](=O)[O-])cc2C(=O)NCc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C33H46N6O9/c1-32(2,3)47-30(41)37-29(34)38(31(42)48-33(4,5)6)22-12-10-21(11-13-22)36-25-15-14-23(39(43)44)18-24(25)28(40)35-19-20-9-16-26(45-7)27(17-20)46-8/h9,14-18,21-22,36H,10-13,19H2,1-8H3,(H,35,40)(H2,34,37,41)
InChIKeySTRDNJINLNUWCD-UHFFFAOYSA-N
XLogP5.96
TPSA194.45 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate 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

N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide
CID 22467482
N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide
CID 22467557
tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate
CID 22467448
2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide
CID 70077651
N-[(4-carbamoylphenyl)methyl]-2-(cyclopentylamino)-5-nitrobenzamide
CID 22467377
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride
CID 22467527
2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8546210
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 39971109
2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 86938923
2-(cyclopentylamino)-N-(naphthalen-1-ylmethyl)-5-nitrobenzamide
CID 70067874
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide
CID 22467537

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 173231608) is tert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1CCC(Nc2ccc([N+](=O)[O-])cc2C(=O)NCc2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is STRDNJINLNUWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O9/c1-32(2,3)47-30(41)37-29(34)38(31(42)48-33(4,5)6)22-12-10-21(11-13-22)36-25-15-14-23(39(43)44)18-24(25)28(40)35-19-20-9-16-26(45-7)27(17-20)46-8/h9,14-18,21-22,36H,10-13,19H2,1-8H3,(H,35,40)(H2,34,37,41).
What are the key properties of tert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 670.76 g/mol, XLogP of 5.96, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-nitroanilino]cyclohexyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 173231608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).