benzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate

C25H32N4O4 — CID 123956534

IUPACbenzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate
SMILESO=C(N[C@@H]1CCCC[C@H]1N(c1ccc([N+](=O)[O-])cc1)[C@H]1CCCNC1)OCc1ccccc1
InChIInChI=1S/C25H32N4O4/c30-25(33-18-19-7-2-1-3-8-19)27-23-10-4-5-11-24(23)28(22-9-6-16-26-17-22)20-12-14-21(15-13-20)29(31)32/h1-3,7-8,12-15,22-24,26H,4-6,9-11,16-18H2,(H,27,30)/t22-,23+,24+/m0/s1
InChIKeyAIGVYGNGPWLHGF-RBZQAINGSA-N
MW452.56 g/mol
LogP4.39
Rot. Bonds7

About benzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate

benzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate (PubChem CID 123956534) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is benzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate
PubChem CID123956534
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Namebenzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate
SMILESO=C(N[C@@H]1CCCC[C@H]1N(c1ccc([N+](=O)[O-])cc1)[C@H]1CCCNC1)OCc1ccccc1
InChIInChI=1S/C25H32N4O4/c30-25(33-18-19-7-2-1-3-8-19)27-23-10-4-5-11-24(23)28(22-9-6-16-26-17-22)20-12-14-21(15-13-20)29(31)32/h1-3,7-8,12-15,22-24,26H,4-6,9-11,16-18H2,(H,27,30)/t22-,23+,24+/m0/s1
InChIKeyAIGVYGNGPWLHGF-RBZQAINGSA-N
XLogP4.39
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea
CID 123540900
benzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate
CID 123519044
benzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate
CID 123360744
benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate
CID 177357731
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
benzyl N-[(1R,2R)-2-[2-aminoethyl(cyclopropyl)amino]cyclohexyl]carbamate
CID 96552360
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
benzyl N-cyclopropyl-N-[(3S)-piperidin-3-yl]carbamate
CID 66569398
benzyl N-[(3S,4R)-3-aminopiperidin-4-yl]carbamate
CID 118048951
benzyl N-[(1S,2S)-2-cyanocyclopentyl]carbamate
CID 23636183
benzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate
CID 71227267
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate (CID 123956534) is benzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate is O=C(N[C@@H]1CCCC[C@H]1N(c1ccc([N+](=O)[O-])cc1)[C@H]1CCCNC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate?
The InChIKey is AIGVYGNGPWLHGF-RBZQAINGSA-N. The full InChI is InChI=1S/C25H32N4O4/c30-25(33-18-19-7-2-1-3-8-19)27-23-10-4-5-11-24(23)28(22-9-6-16-26-17-22)20-12-14-21(15-13-20)29(31)32/h1-3,7-8,12-15,22-24,26H,4-6,9-11,16-18H2,(H,27,30)/t22-,23+,24+/m0/s1.
What are the key properties of benzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate?
benzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate has a molecular weight of 452.56 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate is sourced from PubChem (CID 123956534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).