but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine

C25H32N2O5 — CID 69059391

IUPACbut-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine
SMILESCC(C)CN(Cc1ccccc1Oc1ccccc1)[C@H]1CCNC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C21H28N2O.C4H4O4/c1-17(2)15-23(19-12-13-22-14-19)16-18-8-6-7-11-21(18)24-20-9-4-3-5-10-20;5-3(6)1-2-4(7)8/h3-11,17,19,22H,12-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t19-;/m0./s1
InChIKeyFQBNVHFQZACHHT-FYZYNONXSA-N
MW440.54 g/mol
LogP4.01
Rot. Bonds9

About but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine

but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine (PubChem CID 69059391) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine
PubChem CID69059391
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Namebut-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine
SMILESCC(C)CN(Cc1ccccc1Oc1ccccc1)[C@H]1CCNC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C21H28N2O.C4H4O4/c1-17(2)15-23(19-12-13-22-14-19)16-18-8-6-7-11-21(18)24-20-9-4-3-5-10-20;5-3(6)1-2-4(7)8/h3-11,17,19,22H,12-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t19-;/m0./s1
InChIKeyFQBNVHFQZACHHT-FYZYNONXSA-N
XLogP4.01
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine 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

but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine
CID 69062038
2-methyl-N-[(2-phenoxyphenyl)methyl]-N-[(3S)-pyrrolidin-3-yl]propanamide
CID 11709831
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 68575205
N-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69062877
(3S)-N-[(2,3-dichlorophenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 69063709
N-(2,2-dimethylpropyl)-N-[(2-phenoxyphenyl)methyl]piperidin-4-amine
CID 57428658
(3R)-N-[(2-chloro-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
CID 69063680
(3S)-N-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;but-2-enedioic acid
CID 69057609
N-[(2-ethoxyphenyl)methyl]-N-ethylpyrrolidin-3-amine
CID 63299763
but-2-enedioic acid;N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 68575217
N-(2-methylpropyl)-N-[(2-phenylphenyl)methyl]piperidin-4-amine
CID 58624386
N-(2,2-difluoroethyl)-2-phenoxy-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride
CID 87679944

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine (CID 69059391) is but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine is CC(C)CN(Cc1ccccc1Oc1ccccc1)[C@H]1CCNC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine?
The InChIKey is FQBNVHFQZACHHT-FYZYNONXSA-N. The full InChI is InChI=1S/C21H28N2O.C4H4O4/c1-17(2)15-23(19-12-13-22-14-19)16-18-8-6-7-11-21(18)24-20-9-4-3-5-10-20;5-3(6)1-2-4(7)8/h3-11,17,19,22H,12-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t19-;/m0./s1.
What are the key properties of but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine?
but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine has a molecular weight of 440.54 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 69059391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).