N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide

C27H37N3O3 — CID 3948470

IUPACN-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide
SMILESCCC(C(=O)Nc1ccc(N2CCC(C)CC2)c(C(=O)NCCCOC)c1)c1ccccc1
InChIInChI=1S/C27H37N3O3/c1-4-23(21-9-6-5-7-10-21)27(32)29-22-11-12-25(30-16-13-20(2)14-17-30)24(19-22)26(31)28-15-8-18-33-3/h5-7,9-12,19-20,23H,4,8,13-18H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyBRQIRSYWKXBDAR-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.82
Rot. Bonds10

About N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide

N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide (PubChem CID 3948470) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide
PubChem CID3948470
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC NameN-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide
SMILESCCC(C(=O)Nc1ccc(N2CCC(C)CC2)c(C(=O)NCCCOC)c1)c1ccccc1
InChIInChI=1S/C27H37N3O3/c1-4-23(21-9-6-5-7-10-21)27(32)29-22-11-12-25(30-16-13-20(2)14-17-30)24(19-22)26(31)28-15-8-18-33-3/h5-7,9-12,19-20,23H,4,8,13-18H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyBRQIRSYWKXBDAR-UHFFFAOYSA-N
XLogP4.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(3-methoxypropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42757207
5-(butylcarbamoylamino)-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3631176
5-[(2,2-diphenylacetyl)amino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3595369
N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(pentanoylamino)benzamide
CID 4020156
5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3544747
5-(cyclobutanecarbonylamino)-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 42752967
5-[[(2R)-2-ethylhexanoyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 7230501
5-[[(2R)-2-chloropropanoyl]amino]-N-(3-ethoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 7306724
N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(nonanoylamino)benzamide
CID 4693028
5-(tert-butylcarbamoylamino)-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 42753069
2-(dimethylamino)-N-(3-methoxypropyl)-5-[[(2S)-2-phenylbutanoyl]amino]benzamide
CID 7230247
5-[(4-fluorobenzoyl)amino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 4587444

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide?
The IUPAC name of N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide (CID 3948470) is N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide?
The canonical SMILES for N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide is CCC(C(=O)Nc1ccc(N2CCC(C)CC2)c(C(=O)NCCCOC)c1)c1ccccc1.
What is the InChIKey of N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide?
The InChIKey is BRQIRSYWKXBDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-4-23(21-9-6-5-7-10-21)27(32)29-22-11-12-25(30-16-13-20(2)14-17-30)24(19-22)26(31)28-15-8-18-33-3/h5-7,9-12,19-20,23H,4,8,13-18H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide?
N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide has a molecular weight of 451.61 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(2-phenylbutanoylamino)benzamide is sourced from PubChem (CID 3948470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).