[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone

C23H29N3O3 — CID 137496633

IUPAC[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone
SMILESC/C(=N\OCCCc1ccccc1)c1ccc(C(=O)N2CCC(N)(CO)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-18(25-29-15-5-8-19-6-3-2-4-7-19)20-9-11-21(12-10-20)22(28)26-14-13-23(24,16-26)17-27/h2-4,6-7,9-12,27H,5,8,13-17,24H2,1H3/b25-18+
InChIKeyVJAYNQLFENGTLO-XIEYBQDHSA-N
MW395.50 g/mol
LogP2.60
Rot. Bonds8

About [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone

[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone (PubChem CID 137496633) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone.

Molecular Properties

Compound Name[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone
PubChem CID137496633
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone
SMILESC/C(=N\OCCCc1ccccc1)c1ccc(C(=O)N2CCC(N)(CO)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-18(25-29-15-5-8-19-6-3-2-4-7-19)20-9-11-21(12-10-20)22(28)26-14-13-23(24,16-26)17-27/h2-4,6-7,9-12,27H,5,8,13-17,24H2,1H3/b25-18+
InChIKeyVJAYNQLFENGTLO-XIEYBQDHSA-N
XLogP2.60
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone
CID 137496637
[(3S)-3-amino-1-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]pyrrolidin-3-yl]methyl dihydrogen phosphate
CID 162533533
[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone
CID 137480216
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(Z)-N-(3-phenylpropoxy)-C-(trifluoromethyl)carbonimidoyl]phenyl]methanone
CID 137480207
[4-amino-1-[4-[C-methyl-N-(3-phenylpropoxy)carbonimidoyl]benzoyl]piperidin-4-yl]methyl dihydrogen phosphate
CID 152670131
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone
CID 137481237
4-phenyl-1-(3-phenylpropanoyl)-N'-(3-phenylpropoxy)piperidine-4-carboximidamide
CID 142821488
(3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 155012974
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
(4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727447
2-(3-phenylpropyl)-8-(pyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72925497
1'-(4-chlorobenzoyl)-1-(2-phenylethyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 134788843

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone?
The IUPAC name of [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone (CID 137496633) is [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone.
What is the SMILES notation for [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone?
The canonical SMILES for [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone is C/C(=N\OCCCc1ccccc1)c1ccc(C(=O)N2CCC(N)(CO)C2)cc1.
What is the InChIKey of [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone?
The InChIKey is VJAYNQLFENGTLO-XIEYBQDHSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-18(25-29-15-5-8-19-6-3-2-4-7-19)20-9-11-21(12-10-20)22(28)26-14-13-23(24,16-26)17-27/h2-4,6-7,9-12,27H,5,8,13-17,24H2,1H3/b25-18+.
What are the key properties of [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone?
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone has a molecular weight of 395.50 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone is sourced from PubChem (CID 137496633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).