(Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine

C18H26N2O4 — CID 70590961

IUPAC(Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine
SMILESCN(C)[C@@H]1CCC[C@H]1NCc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H22N2.C4H4O4/c1-16(2)14-10-6-9-13(14)15-11-12-7-4-3-5-8-12;5-3(6)1-2-4(7)8/h3-5,7-8,13-15H,6,9-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14-;/m1./s1
InChIKeyGYNWBBZKPHYTJN-VAYAAYOLSA-N
MW334.42 g/mol
LogP1.97
Rot. Bonds6

About (Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine

(Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine (PubChem CID 70590961) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine
PubChem CID70590961
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine
SMILESCN(C)[C@@H]1CCC[C@H]1NCc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H22N2.C4H4O4/c1-16(2)14-10-6-9-13(14)15-11-12-7-4-3-5-8-12;5-3(6)1-2-4(7)8/h3-5,7-8,13-15H,6,9-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14-;/m1./s1
InChIKeyGYNWBBZKPHYTJN-VAYAAYOLSA-N
XLogP1.97
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-benzyl-1-N,1-N-dimethylcycloheptane-1,2-diamine;dihydrochloride
CID 23349763
trans-(1R,2R)-1-N-benzyl-2-N,2-N-diethylcyclohexane-1,2-diamine
CID 101206907
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
(E)-but-2-enedioic acid;trans-(1S,2S)-2-(dimethylamino)cyclopentan-1-ol
CID 70589053
methyl 2-(benzylamino)cyclohexane-1-carboxylate
CID 171324800
cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride
CID 131856617
(1R)-2-(benzylamino)cyclohexan-1-ol
CID 67149916
N-benzyl-2-ethylcyclohexan-1-amine
CID 43434056
(Z)-N-[2-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 129442354
cis-benzyl (1S,2R)-2-(benzylamino)cyclopentane-1-carboxylate
CID 101135573
cis-(1S,2R)-2-(benzylamino)cyclooctan-1-ol
CID 129411683
2-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]acetic acid
CID 96885494

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine?
The IUPAC name of (Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine (CID 70590961) is (Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine?
The canonical SMILES for (Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine is CN(C)[C@@H]1CCC[C@H]1NCc1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine?
The InChIKey is GYNWBBZKPHYTJN-VAYAAYOLSA-N. The full InChI is InChI=1S/C14H22N2.C4H4O4/c1-16(2)14-10-6-9-13(14)15-11-12-7-4-3-5-8-12;5-3(6)1-2-4(7)8/h3-5,7-8,13-15H,6,9-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine?
(Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine has a molecular weight of 334.42 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine is sourced from PubChem (CID 70590961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).