(2S)-3-cyclohexyl-2-N-[(E)-1-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-2-nitroethenyl]propane-1,2-diamine

C27H44N4O4 — CID 69470940

IUPAC(2S)-3-cyclohexyl-2-N-[(E)-1-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-2-nitroethenyl]propane-1,2-diamine
SMILESCOCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(/C(=C/[N+](=O)[O-])N[C@H](CN)CC2CCCCC2)C1
InChIInChI=1S/C27H44N4O4/c1-34-16-9-17-35-27(23-12-6-3-7-13-23)24-14-8-15-30(20-24)26(21-31(32)33)29-25(19-28)18-22-10-4-2-5-11-22/h3,6-7,12-13,21-22,24-25,27,29H,2,4-5,8-11,14-20,28H2,1H3/b26-21+/t24-,25+,27+/m1/s1
InChIKeyBECATIPSEUWQOF-IOEOXKATSA-N
MW488.67 g/mol
LogP4.46
Rot. Bonds14

About (2S)-3-cyclohexyl-2-N-[(E)-1-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-2-nitroethenyl]propane-1,2-diamine

(2S)-3-cyclohexyl-2-N-[(E)-1-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-2-nitroethenyl]propane-1,2-diamine (PubChem CID 69470940) has the molecular formula C27H44N4O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-N-[(E)-1-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-2-nitroethenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-N-[(E)-1-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-2-nitroethenyl]propane-1,2-diamine
PubChem CID69470940
Molecular FormulaC27H44N4O4
Molecular Weight488.67 g/mol
Exact Mass488.34
IUPAC Name(2S)-3-cyclohexyl-2-N-[(E)-1-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-2-nitroethenyl]propane-1,2-diamine
SMILESCOCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(/C(=C/[N+](=O)[O-])N[C@H](CN)CC2CCCCC2)C1
InChIInChI=1S/C27H44N4O4/c1-34-16-9-17-35-27(23-12-6-3-7-13-23)24-14-8-15-30(20-24)26(21-31(32)33)29-25(19-28)18-22-10-4-2-5-11-22/h3,6-7,12-13,21-22,24-25,27,29H,2,4-5,8-11,14-20,28H2,1H3/b26-21+/t24-,25+,27+/m1/s1
InChIKeyBECATIPSEUWQOF-IOEOXKATSA-N
XLogP4.46
TPSA102.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
CID 143215087
(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
CID 67193802
(3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
CID 67194545
3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 87303382
3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 11720233
3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxylic acid
CID 66862259
3-cyclohexyl-2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]propan-1-amine
CID 123870665
(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidine-1-carbonyl chloride
CID 87303059
3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one
CID 68721259
(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-(4-fluorophenyl)-(3-iodopropoxy)methyl]piperidine-1-carboxamide
CID 143215159
3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 87304087
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide
CID 11642180

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-N-[(E)-1-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-2-nitroethenyl]propane-1,2-diamine?
The IUPAC name of (2S)-3-cyclohexyl-2-N-[(E)-1-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-2-nitroethenyl]propane-1,2-diamine (CID 69470940) is (2S)-3-cyclohexyl-2-N-[(E)-1-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-2-nitroethenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-3-cyclohexyl-2-N-[(E)-1-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-2-nitroethenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-3-cyclohexyl-2-N-[(E)-1-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-2-nitroethenyl]propane-1,2-diamine is COCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(/C(=C/[N+](=O)[O-])N[C@H](CN)CC2CCCCC2)C1.
What is the InChIKey of (2S)-3-cyclohexyl-2-N-[(E)-1-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-2-nitroethenyl]propane-1,2-diamine?
The InChIKey is BECATIPSEUWQOF-IOEOXKATSA-N. The full InChI is InChI=1S/C27H44N4O4/c1-34-16-9-17-35-27(23-12-6-3-7-13-23)24-14-8-15-30(20-24)26(21-31(32)33)29-25(19-28)18-22-10-4-2-5-11-22/h3,6-7,12-13,21-22,24-25,27,29H,2,4-5,8-11,14-20,28H2,1H3/b26-21+/t24-,25+,27+/m1/s1.
What are the key properties of (2S)-3-cyclohexyl-2-N-[(E)-1-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-2-nitroethenyl]propane-1,2-diamine?
(2S)-3-cyclohexyl-2-N-[(E)-1-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-2-nitroethenyl]propane-1,2-diamine has a molecular weight of 488.67 g/mol, XLogP of 4.46, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-N-[(E)-1-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-2-nitroethenyl]propane-1,2-diamine is sourced from PubChem (CID 69470940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).