N-(4-amino-4-oxobutyl)-2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide

C27H43N3O3 — CID 19791647

IUPACN-(4-amino-4-oxobutyl)-2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide
SMILESCC1CN(CC(CC2CCCCC2)C(=O)NCCCC(N)=O)CCC1(C)c1cccc(O)c1
InChIInChI=1S/C27H43N3O3/c1-20-18-30(15-13-27(20,2)23-10-6-11-24(31)17-23)19-22(16-21-8-4-3-5-9-21)26(33)29-14-7-12-25(28)32/h6,10-11,17,20-22,31H,3-5,7-9,12-16,18-19H2,1-2H3,(H2,28,32)(H,29,33)
InChIKeyQFWXVLMJWMHGDO-UHFFFAOYSA-N
MW457.66 g/mol
LogP3.96
Rot. Bonds10

About N-(4-amino-4-oxobutyl)-2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide

N-(4-amino-4-oxobutyl)-2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide (PubChem CID 19791647) has the molecular formula C27H43N3O3 and a molecular weight of 457.66 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide
PubChem CID19791647
Molecular FormulaC27H43N3O3
Molecular Weight457.66 g/mol
Exact Mass457.33
IUPAC NameN-(4-amino-4-oxobutyl)-2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide
SMILESCC1CN(CC(CC2CCCCC2)C(=O)NCCCC(N)=O)CCC1(C)c1cccc(O)c1
InChIInChI=1S/C27H43N3O3/c1-20-18-30(15-13-27(20,2)23-10-6-11-24(31)17-23)19-22(16-21-8-4-3-5-9-21)26(33)29-14-7-12-25(28)32/h6,10-11,17,20-22,31H,3-5,7-9,12-16,18-19H2,1-2H3,(H2,28,32)(H,29,33)
InChIKeyQFWXVLMJWMHGDO-UHFFFAOYSA-N
XLogP3.96
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide (CID 19791647) is N-(4-amino-4-oxobutyl)-2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide is CC1CN(CC(CC2CCCCC2)C(=O)NCCCC(N)=O)CCC1(C)c1cccc(O)c1.
What is the InChIKey of N-(4-amino-4-oxobutyl)-2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide?
The InChIKey is QFWXVLMJWMHGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O3/c1-20-18-30(15-13-27(20,2)23-10-6-11-24(31)17-23)19-22(16-21-8-4-3-5-9-21)26(33)29-14-7-12-25(28)32/h6,10-11,17,20-22,31H,3-5,7-9,12-16,18-19H2,1-2H3,(H2,28,32)(H,29,33).
What are the key properties of N-(4-amino-4-oxobutyl)-2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide?
N-(4-amino-4-oxobutyl)-2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide has a molecular weight of 457.66 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-2-(cyclohexylmethyl)-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide is sourced from PubChem (CID 19791647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).