N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide

C16H17ClN4O5 — CID 9214440

About N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide

N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide (PubChem CID 9214440) has the molecular formula C16H17ClN4O5 and a molecular weight of 380.79 g/mol. Its IUPAC name is N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
• PubChem CID: 9214440
• Molecular Formula: C16H17ClN4O5
• Molecular Weight: 380.79 g/mol
• Exact Mass: 380.09
• IUPAC Name: N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
• SMILES: CC1(C)NC(=O)N(CCC(=O)N/N=C\c2cc(Cl)c3c(c2)OCO3)C1=O
• InChI: InChI=1S/C16H17ClN4O5/c1-16(2)14(23)21(15(24)19-16)4-3-12(22)20-18-7-9-5-10(17)13-11(6-9)25-8-26-13/h5-7H,3-4,8H2,1-2H3,(H,19,24)(H,20,22)/b18-7-
• InChIKey: SPHYAHXUFWBMJM-WSVATBPTSA-N
• XLogP: 1.24
• TPSA: 109.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.79
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide?

The IUPAC name of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide (CID 9214440) is N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide.

What is the SMILES notation for N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide?

The canonical SMILES for N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide is CC1(C)NC(=O)N(CCC(=O)N/N=C\c2cc(Cl)c3c(c2)OCO3)C1=O.

What is the InChIKey of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide?

The InChIKey is SPHYAHXUFWBMJM-WSVATBPTSA-N. The full InChI is InChI=1S/C16H17ClN4O5/c1-16(2)14(23)21(15(24)19-16)4-3-12(22)20-18-7-9-5-10(17)13-11(6-9)25-8-26-13/h5-7H,3-4,8H2,1-2H3,(H,19,24)(H,20,22)/b18-7-.

What are the key properties of N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide?

N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide has a molecular weight of 380.79 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide is sourced from PubChem (CID 9214440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).