trans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C25H31N3O3 — CID 40621241

IUPACtrans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCN(C)c1ccc(/C=N/c2ccccc2NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1
InChIInChI=1S/C25H31N3O3/c1-24(2)19(14-15-25(24,3)23(30)31)22(29)27-21-9-7-6-8-20(21)26-16-17-10-12-18(13-11-17)28(4)5/h6-13,16,19H,14-15H2,1-5H3,(H,27,29)(H,30,31)/b26-16+/t19-,25+/m0/s1
InChIKeyJUZYWGKZTHKIAO-GGSGEEBMSA-N
MW421.54 g/mol
LogP4.97
Rot. Bonds6

About trans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

trans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 40621241) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is trans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID40621241
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Nametrans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCN(C)c1ccc(/C=N/c2ccccc2NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1
InChIInChI=1S/C25H31N3O3/c1-24(2)19(14-15-25(24,3)23(30)31)22(29)27-21-9-7-6-8-20(21)26-16-17-10-12-18(13-11-17)28(4)5/h6-13,16,19H,14-15H2,1-5H3,(H,27,29)(H,30,31)/b26-16+/t19-,25+/m0/s1
InChIKeyJUZYWGKZTHKIAO-GGSGEEBMSA-N
XLogP4.97
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 17129632
3-[[2-(furan-2-ylmethylideneamino)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 17129627
cis-(1S,3S)-3-[[2-[(4-bromophenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 2430958
cis-(1R,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 40612720
trans-(1S,3R)-3-[[2-[(1,3-dimethylpyrazol-4-yl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 27522016
trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 764296
2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 18552509
2-[(3-carboxy-2,2,3-trimethylcyclopentanecarbonyl)amino]benzoic acid
CID 5070067
cis-(1R,3R)-3-(dimethylaminocarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 794349
3-(dimethylaminocarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 3114926
2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 5287145
4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 679658

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 40621241) is trans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CN(C)c1ccc(/C=N/c2ccccc2NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1.
What is the InChIKey of trans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is JUZYWGKZTHKIAO-GGSGEEBMSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-24(2)19(14-15-25(24,3)23(30)31)22(29)27-21-9-7-6-8-20(21)26-16-17-10-12-18(13-11-17)28(4)5/h6-13,16,19H,14-15H2,1-5H3,(H,27,29)(H,30,31)/b26-16+/t19-,25+/m0/s1.
What are the key properties of trans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[[2-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 40621241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).