2-chloro-N-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]acetamide

C16H22ClN3O — CID 136624216

IUPAC2-chloro-N-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]acetamide
SMILES[H]/N=C(/C/C(=N\c1ccc(C)cc1)NC(=O)CCl)C(C)(C)C
InChIInChI=1S/C16H22ClN3O/c1-11-5-7-12(8-6-11)19-14(20-15(21)10-17)9-13(18)16(2,3)4/h5-8,18H,9-10H2,1-4H3,(H,19,20,21)/b18-13-
InChIKeyZHQDZAKDKVRYHF-AQTBWJFISA-N
MW307.83 g/mol
LogP3.84
Rot. Bonds4

About 2-chloro-N-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]acetamide

2-chloro-N-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]acetamide (PubChem CID 136624216) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is 2-chloro-N-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]acetamide
PubChem CID136624216
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC Name2-chloro-N-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]acetamide
SMILES[H]/N=C(/C/C(=N\c1ccc(C)cc1)NC(=O)CCl)C(C)(C)C
InChIInChI=1S/C16H22ClN3O/c1-11-5-7-12(8-6-11)19-14(20-15(21)10-17)9-13(18)16(2,3)4/h5-8,18H,9-10H2,1-4H3,(H,19,20,21)/b18-13-
InChIKeyZHQDZAKDKVRYHF-AQTBWJFISA-N
XLogP3.84
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]acetamide?
The IUPAC name of 2-chloro-N-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]acetamide (CID 136624216) is 2-chloro-N-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]acetamide.
What is the SMILES notation for 2-chloro-N-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]acetamide?
The canonical SMILES for 2-chloro-N-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]acetamide is [H]/N=C(/C/C(=N\c1ccc(C)cc1)NC(=O)CCl)C(C)(C)C.
What is the InChIKey of 2-chloro-N-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]acetamide?
The InChIKey is ZHQDZAKDKVRYHF-AQTBWJFISA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-11-5-7-12(8-6-11)19-14(20-15(21)10-17)9-13(18)16(2,3)4/h5-8,18H,9-10H2,1-4H3,(H,19,20,21)/b18-13-.
What are the key properties of 2-chloro-N-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]acetamide?
2-chloro-N-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]acetamide has a molecular weight of 307.83 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]acetamide is sourced from PubChem (CID 136624216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).