3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide

C13H18ClN3O2 — CID 63680187

IUPAC3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide
SMILESCNC(=O)Nc1ccc(NC(=O)C(C)(C)CCl)cc1
InChIInChI=1S/C13H18ClN3O2/c1-13(2,8-14)11(18)16-9-4-6-10(7-5-9)17-12(19)15-3/h4-7H,8H2,1-3H3,(H,16,18)(H2,15,17,19)
InChIKeyGTCPLJJXCSYZSH-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.64
Rot. Bonds4

About 3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide

3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide (PubChem CID 63680187) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide
PubChem CID63680187
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide
SMILESCNC(=O)Nc1ccc(NC(=O)C(C)(C)CCl)cc1
InChIInChI=1S/C13H18ClN3O2/c1-13(2,8-14)11(18)16-9-4-6-10(7-5-9)17-12(19)15-3/h4-7H,8H2,1-3H3,(H,16,18)(H2,15,17,19)
InChIKeyGTCPLJJXCSYZSH-UHFFFAOYSA-N
XLogP2.64
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2,2-dimethyl-N-[4-(propanoylamino)phenyl]propanamide
CID 63680174
3-chloro-2,2-dimethyl-N-pyridin-4-ylpropanamide
CID 63680701
1-[4-(2,2-dimethylpropylamino)phenyl]-3-methylurea
CID 61324339
3-chloro-2,2-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]propanamide
CID 63680173
4-[(3-chloro-2,2-dimethylpropanoyl)amino]-N,N-diethylbenzamide
CID 63678628
3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide
CID 60723044
1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea
CID 62950033
3-chloro-N-(3-chloro-4-methylphenyl)-2,2-dimethylpropanamide
CID 63679947
3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide
CID 63678627
N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide
CID 63679380
1-methyl-3-phenylurea;propane
CID 142949663
1-[4-[2-(tert-butylamino)ethylamino]phenyl]-3-methylurea
CID 107445245

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide (CID 63680187) is 3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide is CNC(=O)Nc1ccc(NC(=O)C(C)(C)CCl)cc1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide?
The InChIKey is GTCPLJJXCSYZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-13(2,8-14)11(18)16-9-4-6-10(7-5-9)17-12(19)15-3/h4-7H,8H2,1-3H3,(H,16,18)(H2,15,17,19).
What are the key properties of 3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide?
3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide has a molecular weight of 283.76 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[4-(methylcarbamoylamino)phenyl]propanamide is sourced from PubChem (CID 63680187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).