tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate

C24H40N4O4 — CID 126737357

IUPACtert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate
SMILESC[C@H](NCc1ccc(NC2CCC(NC(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C24H40N4O4/c1-16(23(2,3)4)25-15-17-8-13-20(21(14-17)28(30)31)26-18-9-11-19(12-10-18)27-22(29)32-24(5,6)7/h8,13-14,16,18-19,25-26H,9-12,15H2,1-7H3,(H,27,29)/t16-,18?,19?/m0/s1
InChIKeyRLDZBIHTJCAZSH-IVMQYODDSA-N
MW448.61 g/mol
LogP5.37
Rot. Bonds7

About tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate

tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate (PubChem CID 126737357) has the molecular formula C24H40N4O4 and a molecular weight of 448.61 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate
PubChem CID126737357
Molecular FormulaC24H40N4O4
Molecular Weight448.61 g/mol
Exact Mass448.30
IUPAC Nametert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate
SMILESC[C@H](NCc1ccc(NC2CCC(NC(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C24H40N4O4/c1-16(23(2,3)4)25-15-17-8-13-20(21(14-17)28(30)31)26-18-9-11-19(12-10-18)27-22(29)32-24(5,6)7/h8,13-14,16,18-19,25-26H,9-12,15H2,1-7H3,(H,27,29)/t16-,18?,19?/m0/s1
InChIKeyRLDZBIHTJCAZSH-IVMQYODDSA-N
XLogP5.37
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
CID 66877331
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate
CID 162531199
tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate
CID 113267947
2-tert-butyl-2-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid
CID 90044939
4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid
CID 122538916
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
N-cyclopentyl-4-(2-methylpropyl)-2-nitroaniline
CID 123532833
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate
CID 126737502
tert-butyl N-[4-(4-bromo-2-ethylanilino)cyclohexyl]carbamate
CID 113259602
tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate
CID 113456259

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate (CID 126737357) is tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate is C[C@H](NCc1ccc(NC2CCC(NC(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate?
The InChIKey is RLDZBIHTJCAZSH-IVMQYODDSA-N. The full InChI is InChI=1S/C24H40N4O4/c1-16(23(2,3)4)25-15-17-8-13-20(21(14-17)28(30)31)26-18-9-11-19(12-10-18)27-22(29)32-24(5,6)7/h8,13-14,16,18-19,25-26H,9-12,15H2,1-7H3,(H,27,29)/t16-,18?,19?/m0/s1.
What are the key properties of tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate?
tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate has a molecular weight of 448.61 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate is sourced from PubChem (CID 126737357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).