cis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C20H29N3O4 — CID 122066617

IUPACcis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCN(CC)C(=O)Nc1ccc(C(C)NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)cc1
InChIInChI=1S/C20H29N3O4/c1-6-23(7-2)19(27)22-14-10-8-13(9-11-14)12(3)21-17(24)15-16(18(25)26)20(15,4)5/h8-12,15-16H,6-7H2,1-5H3,(H,21,24)(H,22,27)(H,25,26)/t12?,15-,16+/m0/s1
InChIKeyQTHNAFJYGFXFES-FFPFEORLSA-N
MW375.47 g/mol
LogP3.09
Rot. Bonds7

About cis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066617) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is cis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066617
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Namecis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCN(CC)C(=O)Nc1ccc(C(C)NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)cc1
InChIInChI=1S/C20H29N3O4/c1-6-23(7-2)19(27)22-14-10-8-13(9-11-14)12(3)21-17(24)15-16(18(25)26)20(15,4)5/h8-12,15-16H,6-7H2,1-5H3,(H,21,24)(H,22,27)(H,25,26)/t12?,15-,16+/m0/s1
InChIKeyQTHNAFJYGFXFES-FFPFEORLSA-N
XLogP3.09
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2,2-dimethyl-3-(1-phenylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835939
(2R)-2-amino-N-[1-[4-(diethylcarbamoylamino)phenyl]ethyl]propanamide;hydrochloride
CID 119295830
1,1-diethyl-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61341996
N-[1-[4-(diethylcarbamoylamino)phenyl]ethyl]-2-ethoxyacetamide
CID 87001428
3-[4-(diethylcarbamoylamino)phenyl]butanoic acid
CID 104501853
N-[1-[4-(diethylcarbamoylamino)phenyl]ethyl]-3,5-difluorobenzamide
CID 87001432
2-amino-N-[1-[4-(diethylcarbamoylamino)phenyl]ethyl]-2-(oxan-4-yl)acetamide
CID 120788514
3-[4-[1-(2,2-dicyanoethenylamino)ethyl]phenyl]-1,1-diethylurea
CID 75416076
trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391273
cis-(1S,3R)-3-[1-(3-ethoxyphenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065439
3-[4-[1-(methylamino)ethyl]phenyl]-1,1-dipropylurea
CID 61339464
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066617) is cis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCN(CC)C(=O)Nc1ccc(C(C)NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)cc1.
What is the InChIKey of cis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is QTHNAFJYGFXFES-FFPFEORLSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-6-23(7-2)19(27)22-14-10-8-13(9-11-14)12(3)21-17(24)15-16(18(25)26)20(15,4)5/h8-12,15-16H,6-7H2,1-5H3,(H,21,24)(H,22,27)(H,25,26)/t12?,15-,16+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[1-[4-(diethylcarbamoylamino)phenyl]ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).