N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[carbamoyl(heptyl)amino]-5-pyrrolidin-1-ylbenzamide

C38H51N5O2 — CID 67594657

IUPACN-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[carbamoyl(heptyl)amino]-5-pyrrolidin-1-ylbenzamide
SMILESCCCCCCCN(C(N)=O)c1ccc(N2CCCC2)cc1C(=O)NCC1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C38H51N5O2/c1-2-3-4-5-12-25-43(38(39)45)35-20-19-33(41-23-13-14-24-41)28-34(35)37(44)40-29-30-21-26-42(27-22-30)36(31-15-8-6-9-16-31)32-17-10-7-11-18-32/h6-11,15-20,28,30,36H,2-5,12-14,21-27,29H2,1H3,(H2,39,45)(H,40,44)
InChIKeyIVEOPNKEQHKMEB-UHFFFAOYSA-N
MW609.86 g/mol
LogP7.37
Rot. Bonds14

About N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[carbamoyl(heptyl)amino]-5-pyrrolidin-1-ylbenzamide

N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[carbamoyl(heptyl)amino]-5-pyrrolidin-1-ylbenzamide (PubChem CID 67594657) has the molecular formula C38H51N5O2 and a molecular weight of 609.86 g/mol. Its IUPAC name is N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[carbamoyl(heptyl)amino]-5-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[carbamoyl(heptyl)amino]-5-pyrrolidin-1-ylbenzamide
PubChem CID67594657
Molecular FormulaC38H51N5O2
Molecular Weight609.86 g/mol
Exact Mass609.40
IUPAC NameN-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[carbamoyl(heptyl)amino]-5-pyrrolidin-1-ylbenzamide
SMILESCCCCCCCN(C(N)=O)c1ccc(N2CCCC2)cc1C(=O)NCC1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C38H51N5O2/c1-2-3-4-5-12-25-43(38(39)45)35-20-19-33(41-23-13-14-24-41)28-34(35)37(44)40-29-30-21-26-42(27-22-30)36(31-15-8-6-9-16-31)32-17-10-7-11-18-32/h6-11,15-20,28,30,36H,2-5,12-14,21-27,29H2,1H3,(H2,39,45)(H,40,44)
InChIKeyIVEOPNKEQHKMEB-UHFFFAOYSA-N
XLogP7.37
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.86
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[butyl(carbamoyl)amino]benzamide
CID 67763797
1-benzhydryl-4-octylpiperidine;hydrobromide
CID 54609247
N-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide
CID 67594574
N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide
CID 67596416
1-benzhydryl-N-octylpiperidine-3-carboxamide
CID 58022649
2-amino-N-[[1-[bis(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-(dimethylamino)benzamide
CID 67596623
N-[(1-benzhydrylazetidin-3-yl)methyl]-2-methylbenzamide
CID 71660278
benzyl 4-[(4-butylpiperidin-1-yl)-phenylmethyl]benzoate
CID 22970140
4-oxo-1-pentyl-N-[(1R)-1-phenylethyl]-7-pyrrolidin-1-ylquinoline-3-carboxamide
CID 25033665
N-[(1-benzhydrylpiperidin-4-yl)methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide
CID 56997406
4-methyl-N-[(1-phenylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide
CID 122144511
1-[(3,4-dichlorophenyl)-phenylmethyl]-N-propylpiperidine-4-carboxamide
CID 44528936

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[carbamoyl(heptyl)amino]-5-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[carbamoyl(heptyl)amino]-5-pyrrolidin-1-ylbenzamide (CID 67594657) is N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[carbamoyl(heptyl)amino]-5-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[carbamoyl(heptyl)amino]-5-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[carbamoyl(heptyl)amino]-5-pyrrolidin-1-ylbenzamide is CCCCCCCN(C(N)=O)c1ccc(N2CCCC2)cc1C(=O)NCC1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[carbamoyl(heptyl)amino]-5-pyrrolidin-1-ylbenzamide?
The InChIKey is IVEOPNKEQHKMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O2/c1-2-3-4-5-12-25-43(38(39)45)35-20-19-33(41-23-13-14-24-41)28-34(35)37(44)40-29-30-21-26-42(27-22-30)36(31-15-8-6-9-16-31)32-17-10-7-11-18-32/h6-11,15-20,28,30,36H,2-5,12-14,21-27,29H2,1H3,(H2,39,45)(H,40,44).
What are the key properties of N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[carbamoyl(heptyl)amino]-5-pyrrolidin-1-ylbenzamide?
N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[carbamoyl(heptyl)amino]-5-pyrrolidin-1-ylbenzamide has a molecular weight of 609.86 g/mol, XLogP of 7.37, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[carbamoyl(heptyl)amino]-5-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 67594657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).