(2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide

C14H21ClN4O2 — CID 99835829

IUPAC(2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide
SMILESC[C@H](NC(=O)Nc1cc(Cl)ccc1N(C)C)C(=O)N(C)C
InChIInChI=1S/C14H21ClN4O2/c1-9(13(20)19(4)5)16-14(21)17-11-8-10(15)6-7-12(11)18(2)3/h6-9H,1-5H3,(H2,16,17,21)/t9-/m0/s1
InChIKeyUROLWLJSPDJILB-VIFPVBQESA-N
MW312.80 g/mol
LogP2.00
Rot. Bonds4

About (2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide

(2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide (PubChem CID 99835829) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide
PubChem CID99835829
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name(2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide
SMILESC[C@H](NC(=O)Nc1cc(Cl)ccc1N(C)C)C(=O)N(C)C
InChIInChI=1S/C14H21ClN4O2/c1-9(13(20)19(4)5)16-14(21)17-11-8-10(15)6-7-12(11)18(2)3/h6-9H,1-5H3,(H2,16,17,21)/t9-/m0/s1
InChIKeyUROLWLJSPDJILB-VIFPVBQESA-N
XLogP2.00
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-chloro-2-(dimethylamino)phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 111435033
2-chloro-N-[5-chloro-2-(dimethylamino)phenyl]propanamide
CID 43700084
1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 95773531
3-amino-N-[5-chloro-2-(dimethylamino)phenyl]-2-methylpropanamide
CID 55104508
1-[5-chloro-2-(dimethylamino)phenyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111435035
1-[5-chloro-2-(dimethylamino)phenyl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
CID 99714466
N-[5-chloro-2-(dimethylamino)phenyl]-4-hydroxypentanamide
CID 79204123
2-chloro-N-[5-chloro-2-(dimethylamino)phenyl]acetamide
CID 3710309
N-[5-chloro-2-(dimethylamino)phenyl]-2-propan-2-yloxyacetamide
CID 112687413
2-chloro-N-[1-[5-chloro-2-(dimethylamino)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112764584
1-(2,5-dichlorophenyl)-3-(3-oxobutan-2-yl)urea
CID 64994195
2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61465784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide (CID 99835829) is (2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide is C[C@H](NC(=O)Nc1cc(Cl)ccc1N(C)C)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide?
The InChIKey is UROLWLJSPDJILB-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-9(13(20)19(4)5)16-14(21)17-11-8-10(15)6-7-12(11)18(2)3/h6-9H,1-5H3,(H2,16,17,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide?
(2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide has a molecular weight of 312.80 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 99835829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).