N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)-2-pyridinyl]methyl]phenyl]prop-2-enamide

C31H38N4O4 — CID 161367031

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)-2-pyridinyl]methyl]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)-2-pyridinyl]methyl]phenyl]prop-2-enamide (PubChem CID 161367031) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)-2-pyridinyl]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)-2-pyridinyl]methyl]phenyl]prop-2-enamide
• PubChem CID: 161367031
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)-2-pyridinyl]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Cc2cc(C(=O)c3ccc(OCCC)cc3)ccn2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H38N4O4/c1-7-17-39-26-11-9-22(10-12-26)31(37)23-13-14-32-25(18-23)19-24-20-27(33-30(36)8-2)28(21-29(24)38-6)35(5)16-15-34(3)4/h8-14,18,20-21H,2,7,15-17,19H2,1,3-6H3,(H,33,36)
• InChIKey: VPYGOKKMJZUDSQ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)-2-pyridinyl]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)-2-pyridinyl]methyl]phenyl]prop-2-enamide (CID 161367031) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)-2-pyridinyl]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)-2-pyridinyl]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)-2-pyridinyl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Cc2cc(C(=O)c3ccc(OCCC)cc3)ccn2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)-2-pyridinyl]methyl]phenyl]prop-2-enamide?

The InChIKey is VPYGOKKMJZUDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-7-17-39-26-11-9-22(10-12-26)31(37)23-13-14-32-25(18-23)19-24-20-27(33-30(36)8-2)28(21-29(24)38-6)35(5)16-15-34(3)4/h8-14,18,20-21H,2,7,15-17,19H2,1,3-6H3,(H,33,36).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)-2-pyridinyl]methyl]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)-2-pyridinyl]methyl]phenyl]prop-2-enamide has a molecular weight of 530.67 g/mol, XLogP of 4.82, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)-2-pyridinyl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 161367031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).