benzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate

C26H34N4O4 — CID 123360744

IUPACbenzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate
SMILESC[C@]1(N(c2ccc([N+](=O)[O-])cc2)[C@@H]2CCCC[C@H]2NC(=O)OCc2ccccc2)CCCNC1
InChIInChI=1S/C26H34N4O4/c1-26(16-7-17-27-19-26)29(21-12-14-22(15-13-21)30(32)33)24-11-6-5-10-23(24)28-25(31)34-18-20-8-3-2-4-9-20/h2-4,8-9,12-15,23-24,27H,5-7,10-11,16-19H2,1H3,(H,28,31)/t23-,24-,26+/m1/s1
InChIKeyUQGWBOFMSZYIOE-MZKUHISZSA-N
MW466.58 g/mol
LogP4.78
Rot. Bonds7

About benzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate

benzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate (PubChem CID 123360744) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is benzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate
PubChem CID123360744
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Namebenzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate
SMILESC[C@]1(N(c2ccc([N+](=O)[O-])cc2)[C@@H]2CCCC[C@H]2NC(=O)OCc2ccccc2)CCCNC1
InChIInChI=1S/C26H34N4O4/c1-26(16-7-17-27-19-26)29(21-12-14-22(15-13-21)30(32)33)24-11-6-5-10-23(24)28-25(31)34-18-20-8-3-2-4-9-20/h2-4,8-9,12-15,23-24,27H,5-7,10-11,16-19H2,1H3,(H,28,31)/t23-,24-,26+/m1/s1
InChIKeyUQGWBOFMSZYIOE-MZKUHISZSA-N
XLogP4.78
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.78
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

benzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate
CID 123956534
benzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate
CID 71227267
benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate
CID 177357731
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
benzyl N-[(1R,2R)-2-[2-aminoethyl(cyclopropyl)amino]cyclohexyl]carbamate
CID 96552360
2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid
CID 124859504
benzyl N-[(3R)-3-methylazepan-3-yl]carbamate
CID 175203765
benzyl N-[(1R,2R)-2-[2-aminoethyl(propan-2-yl)amino]cyclohexyl]carbamate
CID 124746821
1-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]-3-phenylurea
CID 123540900
[5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
CID 69014681
benzyl N-[(1S,2S)-2-cyanocyclopentyl]carbamate
CID 23636183

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate (CID 123360744) is benzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate is C[C@]1(N(c2ccc([N+](=O)[O-])cc2)[C@@H]2CCCC[C@H]2NC(=O)OCc2ccccc2)CCCNC1.
What is the InChIKey of benzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate?
The InChIKey is UQGWBOFMSZYIOE-MZKUHISZSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-26(16-7-17-27-19-26)29(21-12-14-22(15-13-21)30(32)33)24-11-6-5-10-23(24)28-25(31)34-18-20-8-3-2-4-9-20/h2-4,8-9,12-15,23-24,27H,5-7,10-11,16-19H2,1H3,(H,28,31)/t23-,24-,26+/m1/s1.
What are the key properties of benzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate?
benzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate has a molecular weight of 466.58 g/mol, XLogP of 4.78, 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-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate is sourced from PubChem (CID 123360744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).