[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone

C23H29N3O3 — CID 137480216

IUPAC[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone
SMILESCC(=NOCCc1ccccc1)c1ccc(C(=O)N2CCCC(N)(CO)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-18(25-29-15-12-19-6-3-2-4-7-19)20-8-10-21(11-9-20)22(28)26-14-5-13-23(24,16-26)17-27/h2-4,6-11,27H,5,12-17,24H2,1H3
InChIKeyCWFUQPCMAKGFTQ-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.60
Rot. Bonds7

About [3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone

[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone (PubChem CID 137480216) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is [3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone.

Molecular Properties

Compound Name[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone
PubChem CID137480216
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone
SMILESCC(=NOCCc1ccccc1)c1ccc(C(=O)N2CCCC(N)(CO)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-18(25-29-15-12-19-6-3-2-4-7-19)20-8-10-21(11-9-20)22(28)26-14-5-13-23(24,16-26)17-27/h2-4,6-11,27H,5,12-17,24H2,1H3
InChIKeyCWFUQPCMAKGFTQ-UHFFFAOYSA-N
XLogP2.60
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]phenyl]methanone
CID 137496633
[(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
benzyl 3-amino-3-ethylpiperidine-1-carboxylate
CID 165464075
benzyl 3-amino-3-(aminomethyl)piperidine-1-carboxylate
CID 164535142
1-[3-amino-3-(hydroxymethyl)piperidin-1-yl]-3-methoxypropan-1-one
CID 165443963
2-(1-aminocyclobutyl)-1-(4-benzoyl-1,4-diazepan-1-yl)ethanone;hydrochloride
CID 75495951
[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 45180792

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone?
The IUPAC name of [3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone (CID 137480216) is [3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone.
What is the SMILES notation for [3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone?
The canonical SMILES for [3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone is CC(=NOCCc1ccccc1)c1ccc(C(=O)N2CCCC(N)(CO)C2)cc1.
What is the InChIKey of [3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone?
The InChIKey is CWFUQPCMAKGFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-18(25-29-15-12-19-6-3-2-4-7-19)20-8-10-21(11-9-20)22(28)26-14-5-13-23(24,16-26)17-27/h2-4,6-11,27H,5,12-17,24H2,1H3.
What are the key properties of [3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone?
[3-amino-3-(hydroxymethyl)piperidin-1-yl]-[4-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone has a molecular weight of 395.50 g/mol, XLogP of 2.60, 7 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-[C-methyl-N-(2-phenylethoxy)carbonimidoyl]phenyl]methanone is sourced from PubChem (CID 137480216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).