2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis(prop-2-ynyl)benzamide

C19H21ClN2O2 — CID 100757713

IUPAC2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis(prop-2-ynyl)benzamide
SMILESC#CCN(CC#C)C(=O)c1cc(CNC(=O)C(C)(C)C)ccc1Cl
InChIInChI=1S/C19H21ClN2O2/c1-6-10-22(11-7-2)17(23)15-12-14(8-9-16(15)20)13-21-18(24)19(3,4)5/h1-2,8-9,12H,10-11,13H2,3-5H3,(H,21,24)
InChIKeyATAMPVCZQHKABQ-UHFFFAOYSA-N
MW344.84 g/mol
LogP2.71
Rot. Bonds5

About 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis(prop-2-ynyl)benzamide

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis(prop-2-ynyl)benzamide (PubChem CID 100757713) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis(prop-2-ynyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis(prop-2-ynyl)benzamide
PubChem CID100757713
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis(prop-2-ynyl)benzamide
SMILESC#CCN(CC#C)C(=O)c1cc(CNC(=O)C(C)(C)C)ccc1Cl
InChIInChI=1S/C19H21ClN2O2/c1-6-10-22(11-7-2)17(23)15-12-14(8-9-16(15)20)13-21-18(24)19(3,4)5/h1-2,8-9,12H,10-11,13H2,3-5H3,(H,21,24)
InChIKeyATAMPVCZQHKABQ-UHFFFAOYSA-N
XLogP2.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis(prop-2-ynyl)benzamide?
The IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis(prop-2-ynyl)benzamide (CID 100757713) is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis(prop-2-ynyl)benzamide.
What is the SMILES notation for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis(prop-2-ynyl)benzamide?
The canonical SMILES for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis(prop-2-ynyl)benzamide is C#CCN(CC#C)C(=O)c1cc(CNC(=O)C(C)(C)C)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis(prop-2-ynyl)benzamide?
The InChIKey is ATAMPVCZQHKABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-6-10-22(11-7-2)17(23)15-12-14(8-9-16(15)20)13-21-18(24)19(3,4)5/h1-2,8-9,12H,10-11,13H2,3-5H3,(H,21,24).
What are the key properties of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis(prop-2-ynyl)benzamide?
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis(prop-2-ynyl)benzamide has a molecular weight of 344.84 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis(prop-2-ynyl)benzamide is sourced from PubChem (CID 100757713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).