5-[(4-butoxybenzoyl)amino]-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide

C28H40N4O3 — CID 3612260

IUPAC5-[(4-butoxybenzoyl)amino]-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCCCN(C)C)c2)cc1
InChIInChI=1S/C28H40N4O3/c1-4-5-20-35-24-13-10-22(11-14-24)27(33)30-23-12-15-26(32-18-7-6-8-19-32)25(21-23)28(34)29-16-9-17-31(2)3/h10-15,21H,4-9,16-20H2,1-3H3,(H,29,34)(H,30,33)
InChIKeyMBMSDNFGZQXZPG-UHFFFAOYSA-N
MW480.65 g/mol
LogP4.79
Rot. Bonds12

About 5-[(4-butoxybenzoyl)amino]-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide

5-[(4-butoxybenzoyl)amino]-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide (PubChem CID 3612260) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is 5-[(4-butoxybenzoyl)amino]-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(4-butoxybenzoyl)amino]-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide
PubChem CID3612260
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC Name5-[(4-butoxybenzoyl)amino]-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCCCN(C)C)c2)cc1
InChIInChI=1S/C28H40N4O3/c1-4-5-20-35-24-13-10-22(11-14-24)27(33)30-23-12-15-26(32-18-7-6-8-19-32)25(21-23)28(34)29-16-9-17-31(2)3/h10-15,21H,4-9,16-20H2,1-3H3,(H,29,34)(H,30,33)
InChIKeyMBMSDNFGZQXZPG-UHFFFAOYSA-N
XLogP4.79
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.79
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

5-acetamido-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide
CID 42757059
5-[(4-butoxybenzoyl)amino]-N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-ylbenzamide
CID 4039742
N-[3-(dimethylamino)propyl]-5-[(3-fluorobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 42757303
N-(3-methoxypropyl)-5-[(4-pentylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 4043686
5-(cyclopropanecarbonylamino)-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide
CID 42757061
5-[(4-butylbenzoyl)amino]-N-(3-methoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 42757211
5-(cyclohexanecarbonylamino)-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide
CID 42757060
5-(cyclopropanecarbonylamino)-N-[3-(dimethylamino)propyl]-2-pyrrolidin-1-ylbenzamide
CID 42757301
N-[3-[3-(dimethylamino)propylcarbamoyl]-4-piperidin-1-ylphenyl]furan-2-carboxamide
CID 42757063
N-(3-amino-4-pyrrolidin-1-ylphenyl)-4-butoxybenzamide;N-methylmethanamine
CID 142931385
N-(3-ethoxypropyl)-5-[(4-ethylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 3291960
5-[(4-chlorobenzoyl)amino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 42756154

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butoxybenzoyl)amino]-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide?
The IUPAC name of 5-[(4-butoxybenzoyl)amino]-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide (CID 3612260) is 5-[(4-butoxybenzoyl)amino]-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide.
What is the SMILES notation for 5-[(4-butoxybenzoyl)amino]-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide?
The canonical SMILES for 5-[(4-butoxybenzoyl)amino]-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide is CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCCCN(C)C)c2)cc1.
What is the InChIKey of 5-[(4-butoxybenzoyl)amino]-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide?
The InChIKey is MBMSDNFGZQXZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-4-5-20-35-24-13-10-22(11-14-24)27(33)30-23-12-15-26(32-18-7-6-8-19-32)25(21-23)28(34)29-16-9-17-31(2)3/h10-15,21H,4-9,16-20H2,1-3H3,(H,29,34)(H,30,33).
What are the key properties of 5-[(4-butoxybenzoyl)amino]-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide?
5-[(4-butoxybenzoyl)amino]-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide has a molecular weight of 480.65 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butoxybenzoyl)amino]-N-[3-(dimethylamino)propyl]-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 3612260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).