5-[[(2S)-2-chloropropanoyl]amino]-2-(dimethylamino)-N,N-diethylbenzamide

C16H24ClN3O2 — CID 771591

IUPAC5-[[(2S)-2-chloropropanoyl]amino]-2-(dimethylamino)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)[C@H](C)Cl)ccc1N(C)C
InChIInChI=1S/C16H24ClN3O2/c1-6-20(7-2)16(22)13-10-12(18-15(21)11(3)17)8-9-14(13)19(4)5/h8-11H,6-7H2,1-5H3,(H,18,21)/t11-/m0/s1
InChIKeyVAQRUFXARKZBMI-NSHDSACASA-N
MW325.84 g/mol
LogP2.80
Rot. Bonds6

About 5-[[(2S)-2-chloropropanoyl]amino]-2-(dimethylamino)-N,N-diethylbenzamide

5-[[(2S)-2-chloropropanoyl]amino]-2-(dimethylamino)-N,N-diethylbenzamide (PubChem CID 771591) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 5-[[(2S)-2-chloropropanoyl]amino]-2-(dimethylamino)-N,N-diethylbenzamide.

Molecular Properties

Compound Name5-[[(2S)-2-chloropropanoyl]amino]-2-(dimethylamino)-N,N-diethylbenzamide
PubChem CID771591
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name5-[[(2S)-2-chloropropanoyl]amino]-2-(dimethylamino)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)[C@H](C)Cl)ccc1N(C)C
InChIInChI=1S/C16H24ClN3O2/c1-6-20(7-2)16(22)13-10-12(18-15(21)11(3)17)8-9-14(13)19(4)5/h8-11H,6-7H2,1-5H3,(H,18,21)/t11-/m0/s1
InChIKeyVAQRUFXARKZBMI-NSHDSACASA-N
XLogP2.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-dichlorophenyl)carbamoylamino]-2-(dimethylamino)-N,N-diethylbenzamide
CID 42659109
2-(dimethylamino)-N,N-diethyl-5-[(4-ethylbenzoyl)amino]benzamide
CID 5021314
2-(dimethylamino)-N,N-diethyl-5-[(2-methylbenzoyl)amino]benzamide
CID 3533936
5-(cyclopentanecarbonylamino)-2-(dimethylamino)-N,N-diethylbenzamide
CID 811746
2-(dimethylamino)-N,N-diethyl-5-[(3-fluorophenyl)carbamoylamino]benzamide
CID 42747819
5-[[(2S)-2-chloropropanoyl]amino]-2-(dimethylamino)-N-(2-phenylethyl)benzamide
CID 1063339
N-[3-(diethylcarbamoyl)-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 811745
2-(dimethylamino)-N,N-diethyl-5-[(4-phenylbenzoyl)amino]benzamide
CID 7125440
2-chloro-N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]propanamide
CID 4666114
5-[(2,2-dichloroacetyl)amino]-2-(dimethylamino)-N-(3-ethoxypropyl)benzamide
CID 4551644
2-chloro-5-(2-chloropropanoylamino)benzoic acid
CID 43701854
5-amino-2-(dimethylamino)-N-ethyl-N-(2-methylbutyl)benzamide
CID 79478168

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-chloropropanoyl]amino]-2-(dimethylamino)-N,N-diethylbenzamide?
The IUPAC name of 5-[[(2S)-2-chloropropanoyl]amino]-2-(dimethylamino)-N,N-diethylbenzamide (CID 771591) is 5-[[(2S)-2-chloropropanoyl]amino]-2-(dimethylamino)-N,N-diethylbenzamide.
What is the SMILES notation for 5-[[(2S)-2-chloropropanoyl]amino]-2-(dimethylamino)-N,N-diethylbenzamide?
The canonical SMILES for 5-[[(2S)-2-chloropropanoyl]amino]-2-(dimethylamino)-N,N-diethylbenzamide is CCN(CC)C(=O)c1cc(NC(=O)[C@H](C)Cl)ccc1N(C)C.
What is the InChIKey of 5-[[(2S)-2-chloropropanoyl]amino]-2-(dimethylamino)-N,N-diethylbenzamide?
The InChIKey is VAQRUFXARKZBMI-NSHDSACASA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-6-20(7-2)16(22)13-10-12(18-15(21)11(3)17)8-9-14(13)19(4)5/h8-11H,6-7H2,1-5H3,(H,18,21)/t11-/m0/s1.
What are the key properties of 5-[[(2S)-2-chloropropanoyl]amino]-2-(dimethylamino)-N,N-diethylbenzamide?
5-[[(2S)-2-chloropropanoyl]amino]-2-(dimethylamino)-N,N-diethylbenzamide has a molecular weight of 325.84 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-chloropropanoyl]amino]-2-(dimethylamino)-N,N-diethylbenzamide is sourced from PubChem (CID 771591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).