4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide

C13H18ClN3O2 — CID 94157556

IUPAC4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide
SMILESC[C@@H](NC(=O)NCCCC(N)=O)c1ccccc1Cl
InChIInChI=1S/C13H18ClN3O2/c1-9(10-5-2-3-6-11(10)14)17-13(19)16-8-4-7-12(15)18/h2-3,5-6,9H,4,7-8H2,1H3,(H2,15,18)(H2,16,17,19)/t9-/m1/s1
InChIKeyMKBLMPQDWUTUKR-SECBINFHSA-N
MW283.76 g/mol
LogP1.97
Rot. Bonds6

About 4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide

4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide (PubChem CID 94157556) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide.

Molecular Properties

Compound Name4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide
PubChem CID94157556
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide
SMILESC[C@@H](NC(=O)NCCCC(N)=O)c1ccccc1Cl
InChIInChI=1S/C13H18ClN3O2/c1-9(10-5-2-3-6-11(10)14)17-13(19)16-8-4-7-12(15)18/h2-3,5-6,9H,4,7-8H2,1H3,(H2,15,18)(H2,16,17,19)/t9-/m1/s1
InChIKeyMKBLMPQDWUTUKR-SECBINFHSA-N
XLogP1.97
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
CID 122015571
1-[1-(2-chlorophenyl)ethyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 86973181
4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid
CID 122002394
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 94157536
1-[(1S)-1-(2-chlorophenyl)ethyl]-3-propan-2-ylurea
CID 29026170
4-[[(1R)-1-(4-ethylphenyl)ethyl]carbamoylamino]butanamide
CID 94158544
1-[1-(2-chlorophenyl)ethyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120831
2-amino-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 81378449
N-[(1S)-1-(2-chlorophenyl)ethyl]-4-hydroxybutanamide
CID 81378925
6-amino-N-[1-(2-chlorophenyl)ethyl]hexanamide
CID 51041452
3-[1-(2-chlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
CID 106109901
2-amino-N-[1-(2-chlorophenyl)ethyl]acetamide;hydrochloride
CID 119268984

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide?
The IUPAC name of 4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide (CID 94157556) is 4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide.
What is the SMILES notation for 4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide?
The canonical SMILES for 4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide is C[C@@H](NC(=O)NCCCC(N)=O)c1ccccc1Cl.
What is the InChIKey of 4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide?
The InChIKey is MKBLMPQDWUTUKR-SECBINFHSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-9(10-5-2-3-6-11(10)14)17-13(19)16-8-4-7-12(15)18/h2-3,5-6,9H,4,7-8H2,1H3,(H2,15,18)(H2,16,17,19)/t9-/m1/s1.
What are the key properties of 4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide?
4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide has a molecular weight of 283.76 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanamide is sourced from PubChem (CID 94157556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).