4-amino-N-(1-cyclohexylpyrrolidin-1-ium-3-yl)-N-methylbenzamide;(E)-4-hydroxy-4-oxobut-2-enoate

C22H31N3O5 — CID 6435699

IUPAC4-amino-N-(1-cyclohexylpyrrolidin-1-ium-3-yl)-N-methylbenzamide;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESCN(C(=O)c1ccc(N)cc1)C1CC[NH+](C2CCCCC2)C1.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C18H27N3O.C4H4O4/c1-20(18(22)14-7-9-15(19)10-8-14)17-11-12-21(13-17)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h7-10,16-17H,2-6,11-13,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUUTCSRWJAKFMIJ-WLHGVMLRSA-N
MW417.51 g/mol
LogP-0.29
Rot. Bonds5

About 4-amino-N-(1-cyclohexylpyrrolidin-1-ium-3-yl)-N-methylbenzamide;(E)-4-hydroxy-4-oxobut-2-enoate

4-amino-N-(1-cyclohexylpyrrolidin-1-ium-3-yl)-N-methylbenzamide;(E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6435699) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-amino-N-(1-cyclohexylpyrrolidin-1-ium-3-yl)-N-methylbenzamide;(E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-amino-N-(1-cyclohexylpyrrolidin-1-ium-3-yl)-N-methylbenzamide;(E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6435699
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name4-amino-N-(1-cyclohexylpyrrolidin-1-ium-3-yl)-N-methylbenzamide;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESCN(C(=O)c1ccc(N)cc1)C1CC[NH+](C2CCCCC2)C1.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C18H27N3O.C4H4O4/c1-20(18(22)14-7-9-15(19)10-8-14)17-11-12-21(13-17)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h7-10,16-17H,2-6,11-13,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUUTCSRWJAKFMIJ-WLHGVMLRSA-N
XLogP-0.29
TPSA128.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-N-(1-cyclohexylpyrrolidin-1-ium-3-yl)-N-methylbenzamide;(E)-4-hydroxy-4-oxobut-2-enoate 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

4-amino-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-methylbenzamide
CID 12883727
N-cyclohexyl-4-hydroxy-N-methylbenzamide
CID 43176625
N-cyclohexyl-4-iodo-N-methylbenzamide
CID 30383969
5-amino-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-2-methylbenzamide
CID 120624848
N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-4-phenylbenzamide
CID 2312425
4-amino-N-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]benzamide
CID 43213215
N-(2-adamantyl)-4-amino-N-methylbenzamide
CID 60945227
4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoate
CID 3628246
3-amino-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]pyrazine-2-carboxamide
CID 119132594
N-[(3R)-3-[benzoyl(methyl)amino]cyclohexyl]-N-methylbenzamide
CID 143430707
N-cyclopropyl-4-hydroxy-N-methylbenzamide
CID 43265196
3-amino-4-chloro-N-methyl-N-(oxan-4-yl)benzamide
CID 43610598

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-cyclohexylpyrrolidin-1-ium-3-yl)-N-methylbenzamide;(E)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 4-amino-N-(1-cyclohexylpyrrolidin-1-ium-3-yl)-N-methylbenzamide;(E)-4-hydroxy-4-oxobut-2-enoate (CID 6435699) is 4-amino-N-(1-cyclohexylpyrrolidin-1-ium-3-yl)-N-methylbenzamide;(E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 4-amino-N-(1-cyclohexylpyrrolidin-1-ium-3-yl)-N-methylbenzamide;(E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 4-amino-N-(1-cyclohexylpyrrolidin-1-ium-3-yl)-N-methylbenzamide;(E)-4-hydroxy-4-oxobut-2-enoate is CN(C(=O)c1ccc(N)cc1)C1CC[NH+](C2CCCCC2)C1.O=C([O-])/C=C/C(=O)O.
What is the InChIKey of 4-amino-N-(1-cyclohexylpyrrolidin-1-ium-3-yl)-N-methylbenzamide;(E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is UUTCSRWJAKFMIJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H27N3O.C4H4O4/c1-20(18(22)14-7-9-15(19)10-8-14)17-11-12-21(13-17)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h7-10,16-17H,2-6,11-13,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 4-amino-N-(1-cyclohexylpyrrolidin-1-ium-3-yl)-N-methylbenzamide;(E)-4-hydroxy-4-oxobut-2-enoate?
4-amino-N-(1-cyclohexylpyrrolidin-1-ium-3-yl)-N-methylbenzamide;(E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 417.51 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-cyclohexylpyrrolidin-1-ium-3-yl)-N-methylbenzamide;(E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6435699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).