N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]piperidin-4-amine

C38H60N4 — CID 170020490

IUPACN-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]piperidin-4-amine
SMILESC=C(C)/C(C)=C/C(=N/C)C(=C/C(C)=C1CCC1)/N=C(C(\C)=C/C(=C\C)N1CCC(NCCC2CCC2)CC1)/C(C)CC
InChIInChI=1S/C38H60N4/c1-10-28(5)38(41-37(26-30(7)33-16-13-17-33)36(39-9)25-29(6)27(3)4)31(8)24-35(11-2)42-22-19-34(20-23-42)40-21-18-32-14-12-15-32/h11,24-26,28,32,34,40H,3,10,12-23H2,1-2,4-9H3/b29-25+,31-24-,35-11+,37-26-,39-36-,41-38+
InChIKeyNAUVTQBQTVQGOA-ZKPZGMMUSA-N
MW572.93 g/mol
LogP9.55
Rot. Bonds14

About N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]piperidin-4-amine

N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]piperidin-4-amine (PubChem CID 170020490) has the molecular formula C38H60N4 and a molecular weight of 572.93 g/mol. Its IUPAC name is N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]piperidin-4-amine
PubChem CID170020490
Molecular FormulaC38H60N4
Molecular Weight572.93 g/mol
Exact Mass572.48
IUPAC NameN-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]piperidin-4-amine
SMILESC=C(C)/C(C)=C/C(=N/C)C(=C/C(C)=C1CCC1)/N=C(C(\C)=C/C(=C\C)N1CCC(NCCC2CCC2)CC1)/C(C)CC
InChIInChI=1S/C38H60N4/c1-10-28(5)38(41-37(26-30(7)33-16-13-17-33)36(39-9)25-29(6)27(3)4)31(8)24-35(11-2)42-22-19-34(20-23-42)40-21-18-32-14-12-15-32/h11,24-26,28,32,34,40H,3,10,12-23H2,1-2,4-9H3/b29-25+,31-24-,35-11+,37-26-,39-36-,41-38+
InChIKeyNAUVTQBQTVQGOA-ZKPZGMMUSA-N
XLogP9.55
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.93
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]piperidin-4-amine?
The IUPAC name of N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]piperidin-4-amine (CID 170020490) is N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]piperidin-4-amine.
What is the SMILES notation for N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]piperidin-4-amine?
The canonical SMILES for N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]piperidin-4-amine is C=C(C)/C(C)=C/C(=N/C)C(=C/C(C)=C1CCC1)/N=C(C(\C)=C/C(=C\C)N1CCC(NCCC2CCC2)CC1)/C(C)CC.
What is the InChIKey of N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]piperidin-4-amine?
The InChIKey is NAUVTQBQTVQGOA-ZKPZGMMUSA-N. The full InChI is InChI=1S/C38H60N4/c1-10-28(5)38(41-37(26-30(7)33-16-13-17-33)36(39-9)25-29(6)27(3)4)31(8)24-35(11-2)42-22-19-34(20-23-42)40-21-18-32-14-12-15-32/h11,24-26,28,32,34,40H,3,10,12-23H2,1-2,4-9H3/b29-25+,31-24-,35-11+,37-26-,39-36-,41-38+.
What are the key properties of N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]piperidin-4-amine?
N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]piperidin-4-amine has a molecular weight of 572.93 g/mol, XLogP of 9.55, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]piperidin-4-amine is sourced from PubChem (CID 170020490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).