trans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C18H25N3O4 — CID 95391554

IUPACtrans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C)CCNC(=O)c1ccc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)cc1
InChIInChI=1S/C18H25N3O4/c1-18(2)13(14(18)17(24)25)16(23)20-12-7-5-11(6-8-12)15(22)19-9-10-21(3)4/h5-8,13-14H,9-10H2,1-4H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m1/s1
InChIKeyVHZRLLKNZKMZJP-ZIAGYGMSSA-N
MW347.42 g/mol
LogP1.27
Rot. Bonds7

About trans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95391554) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95391554
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nametrans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C)CCNC(=O)c1ccc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)cc1
InChIInChI=1S/C18H25N3O4/c1-18(2)13(14(18)17(24)25)16(23)20-12-7-5-11(6-8-12)15(22)19-9-10-21(3)4/h5-8,13-14H,9-10H2,1-4H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m1/s1
InChIKeyVHZRLLKNZKMZJP-ZIAGYGMSSA-N
XLogP1.27
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze trans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1R,3R)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391555
cis-(1R,3S)-3-[[4-[benzyl(methyl)carbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391628
2,2-dimethyl-3-[(4-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64836698
cis-(1R,3S)-3-[(4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392204
1-N-[2-(dimethylamino)ethyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109045807
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
2,2-dimethyl-3-[(4-methylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835176
trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391273
4-carbamothioyl-N-[2-(dimethylamino)ethyl]benzamide
CID 24701967
N-[2-(dimethylamino)ethyl]-4-sulfanylbenzamide
CID 107019569
trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391491
ethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
CID 109053255

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95391554) is trans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CN(C)CCNC(=O)c1ccc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)cc1.
What is the InChIKey of trans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is VHZRLLKNZKMZJP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-18(2)13(14(18)17(24)25)16(23)20-12-7-5-11(6-8-12)15(22)19-9-10-21(3)4/h5-8,13-14H,9-10H2,1-4H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m1/s1.
What are the key properties of trans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).