N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-4-methylpentan-2-amine

C17H31N3 — CID 167047796

IUPACN-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-4-methylpentan-2-amine
SMILES[H]/N=C(\C=C(\C=C)NC(C)CC(C)C)N1CCCCC1C
InChIInChI=1S/C17H31N3/c1-6-16(19-14(4)11-13(2)3)12-17(18)20-10-8-7-9-15(20)5/h6,12-15,18-19H,1,7-11H2,2-5H3/b16-12-,18-17+
InChIKeyBKYHJWSYDUEZRZ-DAODXUFSSA-N
MW277.46 g/mol
LogP3.93
Rot. Bonds6

About N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-4-methylpentan-2-amine

N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-4-methylpentan-2-amine (PubChem CID 167047796) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-4-methylpentan-2-amine.

Molecular Properties

Compound NameN-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-4-methylpentan-2-amine
PubChem CID167047796
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC NameN-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-4-methylpentan-2-amine
SMILES[H]/N=C(\C=C(\C=C)NC(C)CC(C)C)N1CCCCC1C
InChIInChI=1S/C17H31N3/c1-6-16(19-14(4)11-13(2)3)12-17(18)20-10-8-7-9-15(20)5/h6,12-15,18-19H,1,7-11H2,2-5H3/b16-12-,18-17+
InChIKeyBKYHJWSYDUEZRZ-DAODXUFSSA-N
XLogP3.93
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(3Z)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-2-methylcyclopentan-1-amine
CID 163276634
1-cyclobutyl-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]ethane-1,2-diamine
CID 167047777
2-cyclopropyl-2-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-1-N-methylpropane-1,2-diamine
CID 167047781
N-[(3Z)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-2,2-dimethylpentan-3-amine
CID 167047783
(3Z)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)-N-propylpenta-1,3-dien-3-amine
CID 167047786
N-[(Z)-4-imino-4-(2-methylpiperidin-1-yl)but-2-en-2-yl]-2-methylpentan-3-amine
CID 167047788
(3Z)-N-(1-cyclopropylpropyl)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine
CID 167047792
(Z)-N-(1-cyclopropylpropyl)-1-imino-4-methylidene-1-(2-methylpiperidin-1-yl)hept-2-en-3-amine
CID 167047804
N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-2,2-dimethylpentan-3-amine
CID 167048079
N-[(Z)-4-imino-4-(2-methylpiperidin-1-yl)but-2-en-2-yl]-2-methylcyclopentan-1-amine
CID 167048108

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-4-methylpentan-2-amine?
The IUPAC name of N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-4-methylpentan-2-amine (CID 167047796) is N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-4-methylpentan-2-amine.
What is the SMILES notation for N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-4-methylpentan-2-amine?
The canonical SMILES for N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-4-methylpentan-2-amine is [H]/N=C(\C=C(\C=C)NC(C)CC(C)C)N1CCCCC1C.
What is the InChIKey of N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-4-methylpentan-2-amine?
The InChIKey is BKYHJWSYDUEZRZ-DAODXUFSSA-N. The full InChI is InChI=1S/C17H31N3/c1-6-16(19-14(4)11-13(2)3)12-17(18)20-10-8-7-9-15(20)5/h6,12-15,18-19H,1,7-11H2,2-5H3/b16-12-,18-17+.
What are the key properties of N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-4-methylpentan-2-amine?
N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-4-methylpentan-2-amine has a molecular weight of 277.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]-4-methylpentan-2-amine is sourced from PubChem (CID 167047796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).