4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide

C15H23N3O2 — CID 119283561

IUPAC4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CNC(=O)[C@H](C)N)cc1
InChIInChI=1S/C15H23N3O2/c1-4-18(5-2)15(20)13-8-6-12(7-9-13)10-17-14(19)11(3)16/h6-9,11H,4-5,10,16H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyPTZCEVVWRFQLMZ-NSHDSACASA-N
MW277.37 g/mol
LogP1.13
Rot. Bonds6

About 4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide

4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide (PubChem CID 119283561) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide
PubChem CID119283561
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CNC(=O)[C@H](C)N)cc1
InChIInChI=1S/C15H23N3O2/c1-4-18(5-2)15(20)13-8-6-12(7-9-13)10-17-14(19)11(3)16/h6-9,11H,4-5,10,16H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyPTZCEVVWRFQLMZ-NSHDSACASA-N
XLogP1.13
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-aminobutanoylamino)methyl]-N,N-diethylbenzamide
CID 119712847
(2R)-2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]propanamide
CID 107231247
4-(acetamidomethyl)-N-[[4-(diethylcarbamoyl)phenyl]methyl]benzamide
CID 39020952
N,N-diethyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111179369
(2R)-2-amino-N-[[4-(1-hydroxyethyl)phenyl]methyl]propanamide;hydrochloride
CID 119297040
(2S)-N-[(4-acetamidophenyl)methyl]-2-aminopropanamide
CID 78969011
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]propanamide
CID 22690461
2-amino-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 115152374
(2S)-2-amino-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 78977442
N-[4-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119277416
N-[4-[(2-aminopropanoylamino)methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119277407
N-[[4-(diethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 86984501

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide (CID 119283561) is 4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(CNC(=O)[C@H](C)N)cc1.
What is the InChIKey of 4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide?
The InChIKey is PTZCEVVWRFQLMZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H23N3O2/c1-4-18(5-2)15(20)13-8-6-12(7-9-13)10-17-14(19)11(3)16/h6-9,11H,4-5,10,16H2,1-3H3,(H,17,19)/t11-/m0/s1.
What are the key properties of 4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide?
4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide has a molecular weight of 277.37 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 119283561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).