(E)-4-(dimethylamino)-N-[2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-nitrophenyl]but-2-enamide

C19H29N5O4 — CID 164787946

About (E)-4-(dimethylamino)-N-[2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-nitrophenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-nitrophenyl]but-2-enamide (PubChem CID 164787946) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-nitrophenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-nitrophenyl]but-2-enamide
• PubChem CID: 164787946
• Molecular Formula: C19H29N5O4
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.22
• IUPAC Name: (E)-4-(dimethylamino)-N-[2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-nitrophenyl]but-2-enamide
• SMILES: COc1cc(N2CCC2CN(C)C)c(NC(=O)/C=C/CN(C)C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C19H29N5O4/c1-21(2)9-6-7-19(25)20-15-11-17(24(26)27)18(28-5)12-16(15)23-10-8-14(23)13-22(3)4/h6-7,11-12,14H,8-10,13H2,1-5H3,(H,20,25)/b7-6+
• InChIKey: YSHLCOMHUKXIMJ-VOTSOKGWSA-N
• XLogP: 1.80
• TPSA: 91.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-nitrophenyl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-nitrophenyl]but-2-enamide (CID 164787946) is (E)-4-(dimethylamino)-N-[2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-nitrophenyl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-nitrophenyl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-nitrophenyl]but-2-enamide is COc1cc(N2CCC2CN(C)C)c(NC(=O)/C=C/CN(C)C)cc1[N+](=O)[O-].

What is the InChIKey of (E)-4-(dimethylamino)-N-[2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-nitrophenyl]but-2-enamide?

The InChIKey is YSHLCOMHUKXIMJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-21(2)9-6-7-19(25)20-15-11-17(24(26)27)18(28-5)12-16(15)23-10-8-14(23)13-22(3)4/h6-7,11-12,14H,8-10,13H2,1-5H3,(H,20,25)/b7-6+.

What are the key properties of (E)-4-(dimethylamino)-N-[2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-nitrophenyl]but-2-enamide?

(E)-4-(dimethylamino)-N-[2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-nitrophenyl]but-2-enamide has a molecular weight of 391.47 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-nitrophenyl]but-2-enamide is sourced from PubChem (CID 164787946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).