1-cyclobutyl-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]ethane-1,2-diamine

C17H30N4 — CID 167047777

IUPAC1-cyclobutyl-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]ethane-1,2-diamine
SMILES[H]/N=C(\C=C(\C=C)NC(CN)C1CCC1)N1CCCCC1C
InChIInChI=1S/C17H30N4/c1-3-15(20-16(12-18)14-8-6-9-14)11-17(19)21-10-5-4-7-13(21)2/h3,11,13-14,16,19-20H,1,4-10,12,18H2,2H3/b15-11-,19-17+
InChIKeyLAGCXNPRAPVLEW-WGGXDPCSSA-N
MW290.45 g/mol
LogP2.62
Rot. Bonds6

About 1-cyclobutyl-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]ethane-1,2-diamine

1-cyclobutyl-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]ethane-1,2-diamine (PubChem CID 167047777) has the molecular formula C17H30N4 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-cyclobutyl-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclobutyl-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]ethane-1,2-diamine
PubChem CID167047777
Molecular FormulaC17H30N4
Molecular Weight290.45 g/mol
Exact Mass290.25
IUPAC Name1-cyclobutyl-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]ethane-1,2-diamine
SMILES[H]/N=C(\C=C(\C=C)NC(CN)C1CCC1)N1CCCCC1C
InChIInChI=1S/C17H30N4/c1-3-15(20-16(12-18)14-8-6-9-14)11-17(19)21-10-5-4-7-13(21)2/h3,11,13-14,16,19-20H,1,4-10,12,18H2,2H3/b15-11-,19-17+
InChIKeyLAGCXNPRAPVLEW-WGGXDPCSSA-N
XLogP2.62
TPSA65.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]ethane-1,2-diamine?
The IUPAC name of 1-cyclobutyl-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]ethane-1,2-diamine (CID 167047777) is 1-cyclobutyl-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]ethane-1,2-diamine.
What is the SMILES notation for 1-cyclobutyl-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]ethane-1,2-diamine?
The canonical SMILES for 1-cyclobutyl-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]ethane-1,2-diamine is [H]/N=C(\C=C(\C=C)NC(CN)C1CCC1)N1CCCCC1C.
What is the InChIKey of 1-cyclobutyl-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]ethane-1,2-diamine?
The InChIKey is LAGCXNPRAPVLEW-WGGXDPCSSA-N. The full InChI is InChI=1S/C17H30N4/c1-3-15(20-16(12-18)14-8-6-9-14)11-17(19)21-10-5-4-7-13(21)2/h3,11,13-14,16,19-20H,1,4-10,12,18H2,2H3/b15-11-,19-17+.
What are the key properties of 1-cyclobutyl-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]ethane-1,2-diamine?
1-cyclobutyl-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]ethane-1,2-diamine has a molecular weight of 290.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-N-[(3Z)-5-imino-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]ethane-1,2-diamine is sourced from PubChem (CID 167047777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).