1-[(3Z,5E)-2-amino-6-chloro-3-methanimidoylhepta-1,3,5-trien-4-yl]-4-[(2E)-nona-2,6-dien-3-yl]piperidin-4-ol

C22H34ClN3O — CID 145076232

IUPAC1-[(3Z,5E)-2-amino-6-chloro-3-methanimidoylhepta-1,3,5-trien-4-yl]-4-[(2E)-nona-2,6-dien-3-yl]piperidin-4-ol
SMILES[H]/N=C/C(C(=C)N)=C(/C=C(\C)Cl)N1CCC(O)(/C(=C/C)CCC=CCC)CC1
InChIInChI=1S/C22H34ClN3O/c1-5-7-8-9-10-19(6-2)22(27)11-13-26(14-12-22)21(15-17(3)23)20(16-24)18(4)25/h6-8,15-16,24,27H,4-5,9-14,25H2,1-3H3/b8-7?,17-15+,19-6+,21-20+,24-16+
InChIKeyRHAKDDIASCCDRZ-NTVIZAADSA-N
MW391.99 g/mol
LogP5.02
Rot. Bonds9

About 1-[(3Z,5E)-2-amino-6-chloro-3-methanimidoylhepta-1,3,5-trien-4-yl]-4-[(2E)-nona-2,6-dien-3-yl]piperidin-4-ol

1-[(3Z,5E)-2-amino-6-chloro-3-methanimidoylhepta-1,3,5-trien-4-yl]-4-[(2E)-nona-2,6-dien-3-yl]piperidin-4-ol (PubChem CID 145076232) has the molecular formula C22H34ClN3O and a molecular weight of 391.99 g/mol. Its IUPAC name is 1-[(3Z,5E)-2-amino-6-chloro-3-methanimidoylhepta-1,3,5-trien-4-yl]-4-[(2E)-nona-2,6-dien-3-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(3Z,5E)-2-amino-6-chloro-3-methanimidoylhepta-1,3,5-trien-4-yl]-4-[(2E)-nona-2,6-dien-3-yl]piperidin-4-ol
PubChem CID145076232
Molecular FormulaC22H34ClN3O
Molecular Weight391.99 g/mol
Exact Mass391.24
IUPAC Name1-[(3Z,5E)-2-amino-6-chloro-3-methanimidoylhepta-1,3,5-trien-4-yl]-4-[(2E)-nona-2,6-dien-3-yl]piperidin-4-ol
SMILES[H]/N=C/C(C(=C)N)=C(/C=C(\C)Cl)N1CCC(O)(/C(=C/C)CCC=CCC)CC1
InChIInChI=1S/C22H34ClN3O/c1-5-7-8-9-10-19(6-2)22(27)11-13-26(14-12-22)21(15-17(3)23)20(16-24)18(4)25/h6-8,15-16,24,27H,4-5,9-14,25H2,1-3H3/b8-7?,17-15+,19-6+,21-20+,24-16+
InChIKeyRHAKDDIASCCDRZ-NTVIZAADSA-N
XLogP5.02
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.99
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5E)-2-amino-6-chloro-3-methanimidoylhepta-1,3,5-trien-4-yl]-4-[(2E)-nona-2,6-dien-3-yl]piperidin-4-ol?
The IUPAC name of 1-[(3Z,5E)-2-amino-6-chloro-3-methanimidoylhepta-1,3,5-trien-4-yl]-4-[(2E)-nona-2,6-dien-3-yl]piperidin-4-ol (CID 145076232) is 1-[(3Z,5E)-2-amino-6-chloro-3-methanimidoylhepta-1,3,5-trien-4-yl]-4-[(2E)-nona-2,6-dien-3-yl]piperidin-4-ol.
What is the SMILES notation for 1-[(3Z,5E)-2-amino-6-chloro-3-methanimidoylhepta-1,3,5-trien-4-yl]-4-[(2E)-nona-2,6-dien-3-yl]piperidin-4-ol?
The canonical SMILES for 1-[(3Z,5E)-2-amino-6-chloro-3-methanimidoylhepta-1,3,5-trien-4-yl]-4-[(2E)-nona-2,6-dien-3-yl]piperidin-4-ol is [H]/N=C/C(C(=C)N)=C(/C=C(\C)Cl)N1CCC(O)(/C(=C/C)CCC=CCC)CC1.
What is the InChIKey of 1-[(3Z,5E)-2-amino-6-chloro-3-methanimidoylhepta-1,3,5-trien-4-yl]-4-[(2E)-nona-2,6-dien-3-yl]piperidin-4-ol?
The InChIKey is RHAKDDIASCCDRZ-NTVIZAADSA-N. The full InChI is InChI=1S/C22H34ClN3O/c1-5-7-8-9-10-19(6-2)22(27)11-13-26(14-12-22)21(15-17(3)23)20(16-24)18(4)25/h6-8,15-16,24,27H,4-5,9-14,25H2,1-3H3/b8-7?,17-15+,19-6+,21-20+,24-16+.
What are the key properties of 1-[(3Z,5E)-2-amino-6-chloro-3-methanimidoylhepta-1,3,5-trien-4-yl]-4-[(2E)-nona-2,6-dien-3-yl]piperidin-4-ol?
1-[(3Z,5E)-2-amino-6-chloro-3-methanimidoylhepta-1,3,5-trien-4-yl]-4-[(2E)-nona-2,6-dien-3-yl]piperidin-4-ol has a molecular weight of 391.99 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E)-2-amino-6-chloro-3-methanimidoylhepta-1,3,5-trien-4-yl]-4-[(2E)-nona-2,6-dien-3-yl]piperidin-4-ol is sourced from PubChem (CID 145076232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).