2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide

C35H45N3O4 — CID 3371890

IUPAC2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCCCOCC)c2)cc1
InChIInChI=1S/C35H45N3O4/c1-3-5-24-42-31-15-12-29(13-16-31)34(39)37-30-14-17-33(32(26-30)35(40)36-20-9-23-41-4-2)38-21-18-28(19-22-38)25-27-10-7-6-8-11-27/h6-8,10-17,26,28H,3-5,9,18-25H2,1-2H3,(H,36,40)(H,37,39)
InChIKeyCBFNRFNZFBCZQT-UHFFFAOYSA-N
MW571.76 g/mol
LogP6.73
Rot. Bonds15

About 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide

2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide (PubChem CID 3371890) has the molecular formula C35H45N3O4 and a molecular weight of 571.76 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide
PubChem CID3371890
Molecular FormulaC35H45N3O4
Molecular Weight571.76 g/mol
Exact Mass571.34
IUPAC Name2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCCCOCC)c2)cc1
InChIInChI=1S/C35H45N3O4/c1-3-5-24-42-31-15-12-29(13-16-31)34(39)37-30-14-17-33(32(26-30)35(40)36-20-9-23-41-4-2)38-21-18-28(19-22-38)25-27-10-7-6-8-11-27/h6-8,10-17,26,28H,3-5,9,18-25H2,1-2H3,(H,36,40)(H,37,39)
InChIKeyCBFNRFNZFBCZQT-UHFFFAOYSA-N
XLogP6.73
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[(4-ethylbenzoyl)amino]benzamide
CID 3341979
5-acetamido-2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)benzamide
CID 42757285
2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-propan-2-ylbenzamide
CID 4545096
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[(2-phenylacetyl)amino]benzamide
CID 4261431
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-(2-methylpropanoylamino)benzamide
CID 3313553
N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]furan-2-carboxamide
CID 42757286
2-(4-benzylpiperidin-1-yl)-5-(dimethylcarbamoylamino)-N-(3-ethoxypropyl)benzamide
CID 4297190
N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 3520444
2-(4-benzylpiperidin-1-yl)-5-(cyclohexanecarbonylamino)-N-(3-ethoxypropyl)benzamide
CID 4286420
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 3605278
N-(3-ethoxypropyl)-5-[(4-methoxybenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzamide
CID 3439444
5-benzamido-2-(4-benzylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 24717040

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide (CID 3371890) is 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide is CCCCOc1ccc(C(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NCCCOCC)c2)cc1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide?
The InChIKey is CBFNRFNZFBCZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O4/c1-3-5-24-42-31-15-12-29(13-16-31)34(39)37-30-14-17-33(32(26-30)35(40)36-20-9-23-41-4-2)38-21-18-28(19-22-38)25-27-10-7-6-8-11-27/h6-8,10-17,26,28H,3-5,9,18-25H2,1-2H3,(H,36,40)(H,37,39).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide?
2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide has a molecular weight of 571.76 g/mol, XLogP of 6.73, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 3371890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).