4-amino-N-[(3Z,5E)-5-[(5R)-3,5-dimethylpiperidin-1-yl]hepta-1,3,5-trien-2-yl]cyclohexane-1-carboxamide

C21H35N3O — CID 89153929

IUPAC4-amino-N-[(3Z,5E)-5-[(5R)-3,5-dimethylpiperidin-1-yl]hepta-1,3,5-trien-2-yl]cyclohexane-1-carboxamide
SMILESC=C(/C=C\C(=C/C)N1CC(C)C[C@@H](C)C1)NC(=O)C1CCC(N)CC1
InChIInChI=1S/C21H35N3O/c1-5-20(24-13-15(2)12-16(3)14-24)11-6-17(4)23-21(25)18-7-9-19(22)10-8-18/h5-6,11,15-16,18-19H,4,7-10,12-14,22H2,1-3H3,(H,23,25)/b11-6-,20-5+/t15-,16?,18?,19?/m1/s1
InChIKeyBSEYKULFFOVUIB-FUYLRVNYSA-N
MW345.53 g/mol
LogP3.57
Rot. Bonds5

About 4-amino-N-[(3Z,5E)-5-[(5R)-3,5-dimethylpiperidin-1-yl]hepta-1,3,5-trien-2-yl]cyclohexane-1-carboxamide

4-amino-N-[(3Z,5E)-5-[(5R)-3,5-dimethylpiperidin-1-yl]hepta-1,3,5-trien-2-yl]cyclohexane-1-carboxamide (PubChem CID 89153929) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is 4-amino-N-[(3Z,5E)-5-[(5R)-3,5-dimethylpiperidin-1-yl]hepta-1,3,5-trien-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3Z,5E)-5-[(5R)-3,5-dimethylpiperidin-1-yl]hepta-1,3,5-trien-2-yl]cyclohexane-1-carboxamide
PubChem CID89153929
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC Name4-amino-N-[(3Z,5E)-5-[(5R)-3,5-dimethylpiperidin-1-yl]hepta-1,3,5-trien-2-yl]cyclohexane-1-carboxamide
SMILESC=C(/C=C\C(=C/C)N1CC(C)C[C@@H](C)C1)NC(=O)C1CCC(N)CC1
InChIInChI=1S/C21H35N3O/c1-5-20(24-13-15(2)12-16(3)14-24)11-6-17(4)23-21(25)18-7-9-19(22)10-8-18/h5-6,11,15-16,18-19H,4,7-10,12-14,22H2,1-3H3,(H,23,25)/b11-6-,20-5+/t15-,16?,18?,19?/m1/s1
InChIKeyBSEYKULFFOVUIB-FUYLRVNYSA-N
XLogP3.57
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 59242511
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CID 89073783
4-amino-N-[(3E,5E)-6-methyldeca-1,3,5-trien-3-yl]cyclohexane-1-carboxamide
CID 89153819
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CID 89214832
4-amino-N-[(3E,5E)-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]hepta-1,3,5-trien-3-yl]cyclohexane-1-carboxamide
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4-amino-N-but-2-en-2-ylcyclohexane-1-carboxamide
CID 123489704
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CID 145220255
4-[[1-(3-Methylbut-2-enyl)piperidin-4-yl]amino]cyclohexane-1-carboxamide
CID 43791695
4-amino-N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide
CID 54862564
4-amino-N-(1-methyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide
CID 54863106
4-amino-N-(6-oxo-1-propyl-3-pyridinyl)cyclohexane-1-carboxamide
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CID 61705282

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3Z,5E)-5-[(5R)-3,5-dimethylpiperidin-1-yl]hepta-1,3,5-trien-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-amino-N-[(3Z,5E)-5-[(5R)-3,5-dimethylpiperidin-1-yl]hepta-1,3,5-trien-2-yl]cyclohexane-1-carboxamide (CID 89153929) is 4-amino-N-[(3Z,5E)-5-[(5R)-3,5-dimethylpiperidin-1-yl]hepta-1,3,5-trien-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-N-[(3Z,5E)-5-[(5R)-3,5-dimethylpiperidin-1-yl]hepta-1,3,5-trien-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-N-[(3Z,5E)-5-[(5R)-3,5-dimethylpiperidin-1-yl]hepta-1,3,5-trien-2-yl]cyclohexane-1-carboxamide is C=C(/C=C\C(=C/C)N1CC(C)C[C@@H](C)C1)NC(=O)C1CCC(N)CC1.
What is the InChIKey of 4-amino-N-[(3Z,5E)-5-[(5R)-3,5-dimethylpiperidin-1-yl]hepta-1,3,5-trien-2-yl]cyclohexane-1-carboxamide?
The InChIKey is BSEYKULFFOVUIB-FUYLRVNYSA-N. The full InChI is InChI=1S/C21H35N3O/c1-5-20(24-13-15(2)12-16(3)14-24)11-6-17(4)23-21(25)18-7-9-19(22)10-8-18/h5-6,11,15-16,18-19H,4,7-10,12-14,22H2,1-3H3,(H,23,25)/b11-6-,20-5+/t15-,16?,18?,19?/m1/s1.
What are the key properties of 4-amino-N-[(3Z,5E)-5-[(5R)-3,5-dimethylpiperidin-1-yl]hepta-1,3,5-trien-2-yl]cyclohexane-1-carboxamide?
4-amino-N-[(3Z,5E)-5-[(5R)-3,5-dimethylpiperidin-1-yl]hepta-1,3,5-trien-2-yl]cyclohexane-1-carboxamide has a molecular weight of 345.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3Z,5E)-5-[(5R)-3,5-dimethylpiperidin-1-yl]hepta-1,3,5-trien-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 89153929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).