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

C16H30N4 — CID 167047790

IUPAC2-N-[(3Z)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]butane-1,2-diamine
SMILES[H]/N=C(\C=C(/NC(CC)CN)C(=C)C)N1CCCCC1C
InChIInChI=1S/C16H30N4/c1-5-14(11-17)19-15(12(2)3)10-16(18)20-9-7-6-8-13(20)4/h10,13-14,18-19H,2,5-9,11,17H2,1,3-4H3/b15-10-,18-16+
InChIKeyVGIPNSMVRJFKBO-KSKMTBSBSA-N
MW278.44 g/mol
LogP2.62
Rot. Bonds6

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

2-N-[(3Z)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]butane-1,2-diamine (PubChem CID 167047790) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-N-[(3Z)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]butane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3Z)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]butane-1,2-diamine
PubChem CID167047790
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name2-N-[(3Z)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]butane-1,2-diamine
SMILES[H]/N=C(\C=C(/NC(CC)CN)C(=C)C)N1CCCCC1C
InChIInChI=1S/C16H30N4/c1-5-14(11-17)19-15(12(2)3)10-16(18)20-9-7-6-8-13(20)4/h10,13-14,18-19H,2,5-9,11,17H2,1,3-4H3/b15-10-,18-16+
InChIKeyVGIPNSMVRJFKBO-KSKMTBSBSA-N
XLogP2.62
TPSA65.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
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 2-N-[(3Z)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]butane-1,2-diamine?
The IUPAC name of 2-N-[(3Z)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]butane-1,2-diamine (CID 167047790) is 2-N-[(3Z)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]butane-1,2-diamine.
What is the SMILES notation for 2-N-[(3Z)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]butane-1,2-diamine?
The canonical SMILES for 2-N-[(3Z)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]butane-1,2-diamine is [H]/N=C(\C=C(/NC(CC)CN)C(=C)C)N1CCCCC1C.
What is the InChIKey of 2-N-[(3Z)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]butane-1,2-diamine?
The InChIKey is VGIPNSMVRJFKBO-KSKMTBSBSA-N. The full InChI is InChI=1S/C16H30N4/c1-5-14(11-17)19-15(12(2)3)10-16(18)20-9-7-6-8-13(20)4/h10,13-14,18-19H,2,5-9,11,17H2,1,3-4H3/b15-10-,18-16+.
What are the key properties of 2-N-[(3Z)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]butane-1,2-diamine?
2-N-[(3Z)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]butane-1,2-diamine has a molecular weight of 278.44 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 2-N-[(3Z)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-yl]butane-1,2-diamine is sourced from PubChem (CID 167047790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).