tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate

C18H26N4O5 — CID 150638066

IUPACtert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)c2cccc([N+](=O)[O-])c2N)CC1
InChIInChI=1S/C18H26N4O5/c1-18(2,3)27-17(24)21-12-9-7-11(8-10-12)20-16(23)13-5-4-6-14(15(13)19)22(25)26/h4-6,11-12H,7-10,19H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyIZHRDPULJRVSRV-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate

tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate (PubChem CID 150638066) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate
PubChem CID150638066
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Nametert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)c2cccc([N+](=O)[O-])c2N)CC1
InChIInChI=1S/C18H26N4O5/c1-18(2,3)27-17(24)21-12-9-7-11(8-10-12)20-16(23)13-5-4-6-14(15(13)19)22(25)26/h4-6,11-12H,7-10,19H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyIZHRDPULJRVSRV-UHFFFAOYSA-N
XLogP2.74
TPSA136.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(4-ethylcyclohexyl)-3-nitrobenzamide
CID 115678620
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
2-amino-N-(2,3-dimethylcyclopentyl)-3-nitrobenzamide
CID 115936836
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750
N-(4-aminocyclohexyl)-2-methyl-3-nitrobenzamide;hydrochloride
CID 119474933
2-amino-3-nitro-N-(thian-3-yl)benzamide
CID 115679278
2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzamide
CID 110000875
2-amino-N-(2-methoxycyclopentyl)-3-nitrobenzamide
CID 115694309
N-cyclopropyl-3-nitro-2-(propylamino)benzamide
CID 112580551
N-cyclopropyl-2-(cyclopropylamino)-3-nitrobenzamide
CID 67433398
tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
CID 66877331
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate (CID 150638066) is tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NC(=O)c2cccc([N+](=O)[O-])c2N)CC1.
What is the InChIKey of tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate?
The InChIKey is IZHRDPULJRVSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-18(2,3)27-17(24)21-12-9-7-11(8-10-12)20-16(23)13-5-4-6-14(15(13)19)22(25)26/h4-6,11-12H,7-10,19H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate?
tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate has a molecular weight of 378.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 150638066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).