(3Z)-N-[cyclopropyl-(1-methylcyclopropyl)methyl]-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine

C20H33N3 — CID 167047785

IUPAC(3Z)-N-[cyclopropyl-(1-methylcyclopropyl)methyl]-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine
SMILES[H]/N=C(\C=C(/NC(C1CC1)C1(C)CC1)C(=C)C)N1CCCCC1C
InChIInChI=1S/C20H33N3/c1-14(2)17(13-18(21)23-12-6-5-7-15(23)3)22-19(16-8-9-16)20(4)10-11-20/h13,15-16,19,21-22H,1,5-12H2,2-4H3/b17-13-,21-18+
InChIKeyNWOUDDFFGYJBDP-DXBARXSWSA-N
MW315.51 g/mol
LogP4.47
Rot. Bonds6

About (3Z)-N-[cyclopropyl-(1-methylcyclopropyl)methyl]-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine

(3Z)-N-[cyclopropyl-(1-methylcyclopropyl)methyl]-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine (PubChem CID 167047785) has the molecular formula C20H33N3 and a molecular weight of 315.51 g/mol. Its IUPAC name is (3Z)-N-[cyclopropyl-(1-methylcyclopropyl)methyl]-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine.

Molecular Properties

Compound Name(3Z)-N-[cyclopropyl-(1-methylcyclopropyl)methyl]-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine
PubChem CID167047785
Molecular FormulaC20H33N3
Molecular Weight315.51 g/mol
Exact Mass315.27
IUPAC Name(3Z)-N-[cyclopropyl-(1-methylcyclopropyl)methyl]-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine
SMILES[H]/N=C(\C=C(/NC(C1CC1)C1(C)CC1)C(=C)C)N1CCCCC1C
InChIInChI=1S/C20H33N3/c1-14(2)17(13-18(21)23-12-6-5-7-15(23)3)22-19(16-8-9-16)20(4)10-11-20/h13,15-16,19,21-22H,1,5-12H2,2-4H3/b17-13-,21-18+
InChIKeyNWOUDDFFGYJBDP-DXBARXSWSA-N
XLogP4.47
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 54.47
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-[cyclopropyl-(1-methylcyclopropyl)methyl]-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine?
The IUPAC name of (3Z)-N-[cyclopropyl-(1-methylcyclopropyl)methyl]-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine (CID 167047785) is (3Z)-N-[cyclopropyl-(1-methylcyclopropyl)methyl]-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine.
What is the SMILES notation for (3Z)-N-[cyclopropyl-(1-methylcyclopropyl)methyl]-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine?
The canonical SMILES for (3Z)-N-[cyclopropyl-(1-methylcyclopropyl)methyl]-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine is [H]/N=C(\C=C(/NC(C1CC1)C1(C)CC1)C(=C)C)N1CCCCC1C.
What is the InChIKey of (3Z)-N-[cyclopropyl-(1-methylcyclopropyl)methyl]-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine?
The InChIKey is NWOUDDFFGYJBDP-DXBARXSWSA-N. The full InChI is InChI=1S/C20H33N3/c1-14(2)17(13-18(21)23-12-6-5-7-15(23)3)22-19(16-8-9-16)20(4)10-11-20/h13,15-16,19,21-22H,1,5-12H2,2-4H3/b17-13-,21-18+.
What are the key properties of (3Z)-N-[cyclopropyl-(1-methylcyclopropyl)methyl]-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine?
(3Z)-N-[cyclopropyl-(1-methylcyclopropyl)methyl]-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine has a molecular weight of 315.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[cyclopropyl-(1-methylcyclopropyl)methyl]-5-imino-2-methyl-5-(2-methylpiperidin-1-yl)penta-1,3-dien-3-amine is sourced from PubChem (CID 167047785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).