(3Z)-N-(1-cyclopropylpropyl)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine

C18H31N3 — CID 167047792

IUPAC(3Z)-N-(1-cyclopropylpropyl)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine
SMILES[H]/N=C(\C=C(/NC(CC)C1CC1)C(=C)C)N1CCCCC1C
InChIInChI=1S/C18H31N3/c1-5-16(15-9-10-15)20-17(13(2)3)12-18(19)21-11-7-6-8-14(21)4/h12,14-16,19-20H,2,5-11H2,1,3-4H3/b17-12-,19-18+
InChIKeyVBJIXCGCNXVLGW-YNMQTYGTSA-N
MW289.47 g/mol
LogP4.08
Rot. Bonds6

About (3Z)-N-(1-cyclopropylpropyl)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine

(3Z)-N-(1-cyclopropylpropyl)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine (PubChem CID 167047792) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is (3Z)-N-(1-cyclopropylpropyl)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine.

Molecular Properties

Compound Name(3Z)-N-(1-cyclopropylpropyl)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine
PubChem CID167047792
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name(3Z)-N-(1-cyclopropylpropyl)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine
SMILES[H]/N=C(\C=C(/NC(CC)C1CC1)C(=C)C)N1CCCCC1C
InChIInChI=1S/C18H31N3/c1-5-16(15-9-10-15)20-17(13(2)3)12-18(19)21-11-7-6-8-14(21)4/h12,14-16,19-20H,2,5-11H2,1,3-4H3/b17-12-,19-18+
InChIKeyVBJIXCGCNXVLGW-YNMQTYGTSA-N
XLogP4.08
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-N-(1-cyclopropylpropyl)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine?
The IUPAC name of (3Z)-N-(1-cyclopropylpropyl)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine (CID 167047792) is (3Z)-N-(1-cyclopropylpropyl)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine.
What is the SMILES notation for (3Z)-N-(1-cyclopropylpropyl)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine?
The canonical SMILES for (3Z)-N-(1-cyclopropylpropyl)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine is [H]/N=C(\C=C(/NC(CC)C1CC1)C(=C)C)N1CCCCC1C.
What is the InChIKey of (3Z)-N-(1-cyclopropylpropyl)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine?
The InChIKey is VBJIXCGCNXVLGW-YNMQTYGTSA-N. The full InChI is InChI=1S/C18H31N3/c1-5-16(15-9-10-15)20-17(13(2)3)12-18(19)21-11-7-6-8-14(21)4/h12,14-16,19-20H,2,5-11H2,1,3-4H3/b17-12-,19-18+.
What are the key properties of (3Z)-N-(1-cyclopropylpropyl)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine?
(3Z)-N-(1-cyclopropylpropyl)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine has a molecular weight of 289.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-(1-cyclopropylpropyl)-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine is sourced from PubChem (CID 167047792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).