(Z)-N-[(1-methyl-8aH-quinolin-4-yl)methyl]-2-(propan-2-ylideneamino)but-2-enamide

C18H23N3O — CID 143721941

IUPAC(Z)-N-[(1-methyl-8aH-quinolin-4-yl)methyl]-2-(propan-2-ylideneamino)but-2-enamide
SMILESC/C=C(\N=C(C)C)C(=O)NCC1=C2C=CC=CC2N(C)C=C1
InChIInChI=1S/C18H23N3O/c1-5-16(20-13(2)3)18(22)19-12-14-10-11-21(4)17-9-7-6-8-15(14)17/h5-11,17H,12H2,1-4H3,(H,19,22)/b16-5-
InChIKeyDRMNPZYEZDHWHX-BNCCVWRVSA-N
MW297.40 g/mol
LogP2.74
Rot. Bonds4

About (Z)-N-[(1-methyl-8aH-quinolin-4-yl)methyl]-2-(propan-2-ylideneamino)but-2-enamide

(Z)-N-[(1-methyl-8aH-quinolin-4-yl)methyl]-2-(propan-2-ylideneamino)but-2-enamide (PubChem CID 143721941) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (Z)-N-[(1-methyl-8aH-quinolin-4-yl)methyl]-2-(propan-2-ylideneamino)but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(1-methyl-8aH-quinolin-4-yl)methyl]-2-(propan-2-ylideneamino)but-2-enamide
PubChem CID143721941
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(Z)-N-[(1-methyl-8aH-quinolin-4-yl)methyl]-2-(propan-2-ylideneamino)but-2-enamide
SMILESC/C=C(\N=C(C)C)C(=O)NCC1=C2C=CC=CC2N(C)C=C1
InChIInChI=1S/C18H23N3O/c1-5-16(20-13(2)3)18(22)19-12-14-10-11-21(4)17-9-7-6-8-15(14)17/h5-11,17H,12H2,1-4H3,(H,19,22)/b16-5-
InChIKeyDRMNPZYEZDHWHX-BNCCVWRVSA-N
XLogP2.74
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(1-methyl-8aH-quinolin-4-yl)methyl]-2-(propan-2-ylideneamino)but-2-enamide?
The IUPAC name of (Z)-N-[(1-methyl-8aH-quinolin-4-yl)methyl]-2-(propan-2-ylideneamino)but-2-enamide (CID 143721941) is (Z)-N-[(1-methyl-8aH-quinolin-4-yl)methyl]-2-(propan-2-ylideneamino)but-2-enamide.
What is the SMILES notation for (Z)-N-[(1-methyl-8aH-quinolin-4-yl)methyl]-2-(propan-2-ylideneamino)but-2-enamide?
The canonical SMILES for (Z)-N-[(1-methyl-8aH-quinolin-4-yl)methyl]-2-(propan-2-ylideneamino)but-2-enamide is C/C=C(\N=C(C)C)C(=O)NCC1=C2C=CC=CC2N(C)C=C1.
What is the InChIKey of (Z)-N-[(1-methyl-8aH-quinolin-4-yl)methyl]-2-(propan-2-ylideneamino)but-2-enamide?
The InChIKey is DRMNPZYEZDHWHX-BNCCVWRVSA-N. The full InChI is InChI=1S/C18H23N3O/c1-5-16(20-13(2)3)18(22)19-12-14-10-11-21(4)17-9-7-6-8-15(14)17/h5-11,17H,12H2,1-4H3,(H,19,22)/b16-5-.
What are the key properties of (Z)-N-[(1-methyl-8aH-quinolin-4-yl)methyl]-2-(propan-2-ylideneamino)but-2-enamide?
(Z)-N-[(1-methyl-8aH-quinolin-4-yl)methyl]-2-(propan-2-ylideneamino)but-2-enamide has a molecular weight of 297.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1-methyl-8aH-quinolin-4-yl)methyl]-2-(propan-2-ylideneamino)but-2-enamide is sourced from PubChem (CID 143721941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).