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

C24H31N3O3 — CID 137496637

IUPAC[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone
SMILESC/C(=N\OCCCc1ccccc1)c1ccc(C(=O)N2CCCC(N)(CO)C2)cc1
InChIInChI=1S/C24H31N3O3/c1-19(26-30-16-5-9-20-7-3-2-4-8-20)21-10-12-22(13-11-21)23(29)27-15-6-14-24(25,17-27)18-28/h2-4,7-8,10-13,28H,5-6,9,14-18,25H2,1H3/b26-19+
InChIKeyDNRCJSWPGLEASC-LGUFXXKBSA-N
MW409.53 g/mol
LogP2.99
Rot. Bonds8

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

[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone (PubChem CID 137496637) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is [3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone.

Molecular Properties

Compound Name[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone
PubChem CID137496637
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone
SMILESC/C(=N\OCCCc1ccccc1)c1ccc(C(=O)N2CCCC(N)(CO)C2)cc1
InChIInChI=1S/C24H31N3O3/c1-19(26-30-16-5-9-20-7-3-2-4-8-20)21-10-12-22(13-11-21)23(29)27-15-6-14-24(25,17-27)18-28/h2-4,7-8,10-13,28H,5-6,9,14-18,25H2,1H3/b26-19+
InChIKeyDNRCJSWPGLEASC-LGUFXXKBSA-N
XLogP2.99
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.99
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)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone
CID 137496633
[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone
CID 137480216
[(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)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
1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 42393004
(3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 155012974
4-phenyl-1-(3-phenylpropanoyl)-N'-(3-phenylpropoxy)piperidine-4-carboximidamide
CID 142821488
benzyl 3-amino-3-ethylpiperidine-1-carboxylate
CID 165464075
3-phenylpropyl 2-(1-aminocyclobutyl)acetate
CID 79845366
benzyl 3-amino-3-(aminomethyl)piperidine-1-carboxylate
CID 164535142

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone?
The IUPAC name of [3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone (CID 137496637) is [3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone.
What is the SMILES notation for [3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone?
The canonical SMILES for [3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone is C/C(=N\OCCCc1ccccc1)c1ccc(C(=O)N2CCCC(N)(CO)C2)cc1.
What is the InChIKey of [3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone?
The InChIKey is DNRCJSWPGLEASC-LGUFXXKBSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-19(26-30-16-5-9-20-7-3-2-4-8-20)21-10-12-22(13-11-21)23(29)27-15-6-14-24(25,17-27)18-28/h2-4,7-8,10-13,28H,5-6,9,14-18,25H2,1H3/b26-19+.
What are the key properties of [3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone?
[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone has a molecular weight of 409.53 g/mol, XLogP of 2.99, 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)piperidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone is sourced from PubChem (CID 137496637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).