(Z)-3-methanimidoyl-4-[4-(4-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-2,3-dihydropyridin-3-yl]but-2-en-2-amine

C20H29N3 — CID 166837775

IUPAC(Z)-3-methanimidoyl-4-[4-(4-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-2,3-dihydropyridin-3-yl]but-2-en-2-amine
SMILES[H]/N=C/C(CC1CN=CC=C1C1=CC=C(C)CC1C(C)C)=C(/C)N
InChIInChI=1S/C20H29N3/c1-13(2)20-9-14(3)5-6-19(20)18-7-8-23-12-17(18)10-16(11-21)15(4)22/h5-8,11,13,17,20-21H,9-10,12,22H2,1-4H3/b16-15-,21-11+
InChIKeyOOHFSSWVGQMEHP-NSDPRZFUSA-N
MW311.47 g/mol
LogP4.43
Rot. Bonds5

About (Z)-3-methanimidoyl-4-[4-(4-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-2,3-dihydropyridin-3-yl]but-2-en-2-amine

(Z)-3-methanimidoyl-4-[4-(4-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-2,3-dihydropyridin-3-yl]but-2-en-2-amine (PubChem CID 166837775) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is (Z)-3-methanimidoyl-4-[4-(4-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-2,3-dihydropyridin-3-yl]but-2-en-2-amine.

Molecular Properties

Compound Name(Z)-3-methanimidoyl-4-[4-(4-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-2,3-dihydropyridin-3-yl]but-2-en-2-amine
PubChem CID166837775
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC Name(Z)-3-methanimidoyl-4-[4-(4-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-2,3-dihydropyridin-3-yl]but-2-en-2-amine
SMILES[H]/N=C/C(CC1CN=CC=C1C1=CC=C(C)CC1C(C)C)=C(/C)N
InChIInChI=1S/C20H29N3/c1-13(2)20-9-14(3)5-6-19(20)18-7-8-23-12-17(18)10-16(11-21)15(4)22/h5-8,11,13,17,20-21H,9-10,12,22H2,1-4H3/b16-15-,21-11+
InChIKeyOOHFSSWVGQMEHP-NSDPRZFUSA-N
XLogP4.43
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methanimidoyl-4-[4-(4-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-2,3-dihydropyridin-3-yl]but-2-en-2-amine?
The IUPAC name of (Z)-3-methanimidoyl-4-[4-(4-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-2,3-dihydropyridin-3-yl]but-2-en-2-amine (CID 166837775) is (Z)-3-methanimidoyl-4-[4-(4-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-2,3-dihydropyridin-3-yl]but-2-en-2-amine.
What is the SMILES notation for (Z)-3-methanimidoyl-4-[4-(4-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-2,3-dihydropyridin-3-yl]but-2-en-2-amine?
The canonical SMILES for (Z)-3-methanimidoyl-4-[4-(4-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-2,3-dihydropyridin-3-yl]but-2-en-2-amine is [H]/N=C/C(CC1CN=CC=C1C1=CC=C(C)CC1C(C)C)=C(/C)N.
What is the InChIKey of (Z)-3-methanimidoyl-4-[4-(4-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-2,3-dihydropyridin-3-yl]but-2-en-2-amine?
The InChIKey is OOHFSSWVGQMEHP-NSDPRZFUSA-N. The full InChI is InChI=1S/C20H29N3/c1-13(2)20-9-14(3)5-6-19(20)18-7-8-23-12-17(18)10-16(11-21)15(4)22/h5-8,11,13,17,20-21H,9-10,12,22H2,1-4H3/b16-15-,21-11+.
What are the key properties of (Z)-3-methanimidoyl-4-[4-(4-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-2,3-dihydropyridin-3-yl]but-2-en-2-amine?
(Z)-3-methanimidoyl-4-[4-(4-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-2,3-dihydropyridin-3-yl]but-2-en-2-amine has a molecular weight of 311.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methanimidoyl-4-[4-(4-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-2,3-dihydropyridin-3-yl]but-2-en-2-amine is sourced from PubChem (CID 166837775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).