5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide

C29H34N4O3 — CID 93099771

IUPAC5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide
SMILESCCOc1ccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)N[C@H](C)c3ccccc3)c2)cc1
InChIInChI=1S/C29H34N4O3/c1-3-36-25-15-12-23(13-16-25)31-29(35)32-24-14-17-27(33-18-8-5-9-19-33)26(20-24)28(34)30-21(2)22-10-6-4-7-11-22/h4,6-7,10-17,20-21H,3,5,8-9,18-19H2,1-2H3,(H,30,34)(H2,31,32,35)/t21-/m1/s1
InChIKeyWXYZQNBTISKEAU-OAQYLSRUSA-N
MW486.62 g/mol
LogP6.21
Rot. Bonds8

About 5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide

5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide (PubChem CID 93099771) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide
PubChem CID93099771
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide
SMILESCCOc1ccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)N[C@H](C)c3ccccc3)c2)cc1
InChIInChI=1S/C29H34N4O3/c1-3-36-25-15-12-23(13-16-25)31-29(35)32-24-14-17-27(33-18-8-5-9-19-33)26(20-24)28(34)30-21(2)22-10-6-4-7-11-22/h4,6-7,10-17,20-21H,3,5,8-9,18-19H2,1-2H3,(H,30,34)(H2,31,32,35)/t21-/m1/s1
InChIKeyWXYZQNBTISKEAU-OAQYLSRUSA-N
XLogP6.21
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(2,6-dimethylphenyl)carbamoylamino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 3965125
5-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4302536
5-benzamido-N-[(1S)-1-phenylethyl]-2-pyrrolidin-1-ylbenzamide
CID 1063350
5-[(2,4-dimethylphenyl)carbamoylamino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4544278
5-(2,2-dimethylpropanoylamino)-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4302250
5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066160
5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066129
5-(cyclopentanecarbonylamino)-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 4302444
N-butan-2-yl-5-[(4-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756297
5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 3959596
5-[(4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 4691475
N-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 3323472

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide?
The IUPAC name of 5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide (CID 93099771) is 5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide.
What is the SMILES notation for 5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide?
The canonical SMILES for 5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide is CCOc1ccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)N[C@H](C)c3ccccc3)c2)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide?
The InChIKey is WXYZQNBTISKEAU-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-3-36-25-15-12-23(13-16-25)31-29(35)32-24-14-17-27(33-18-8-5-9-19-33)26(20-24)28(34)30-21(2)22-10-6-4-7-11-22/h4,6-7,10-17,20-21H,3,5,8-9,18-19H2,1-2H3,(H,30,34)(H2,31,32,35)/t21-/m1/s1.
What are the key properties of 5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide?
5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide has a molecular weight of 486.62 g/mol, XLogP of 6.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 93099771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).