N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide

C33H41N5O2 — CID 67596416

IUPACN-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide
SMILESCN(C)c1ccc(NC(=O)NC2CCC2)c(C(=O)NCC2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C33H41N5O2/c1-37(2)28-16-17-30(36-33(40)35-27-14-9-15-27)29(22-28)32(39)34-23-24-18-20-38(21-19-24)31(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,16-17,22,24,27,31H,9,14-15,18-21,23H2,1-2H3,(H,34,39)(H2,35,36,40)
InChIKeyGALQTJDDJHZLDI-UHFFFAOYSA-N
MW539.72 g/mol
LogP5.66
Rot. Bonds9

About N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide

N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide (PubChem CID 67596416) has the molecular formula C33H41N5O2 and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide
PubChem CID67596416
Molecular FormulaC33H41N5O2
Molecular Weight539.72 g/mol
Exact Mass539.33
IUPAC NameN-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide
SMILESCN(C)c1ccc(NC(=O)NC2CCC2)c(C(=O)NCC2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C33H41N5O2/c1-37(2)28-16-17-30(36-33(40)35-27-14-9-15-27)29(22-28)32(39)34-23-24-18-20-38(21-19-24)31(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,16-17,22,24,27,31H,9,14-15,18-21,23H2,1-2H3,(H,34,39)(H2,35,36,40)
InChIKeyGALQTJDDJHZLDI-UHFFFAOYSA-N
XLogP5.66
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[[1-[bis(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-(dimethylamino)benzamide
CID 67596623
N-(1-benzhydrylpiperidin-4-yl)-2-(butylcarbamoylamino)-5-(dimethylamino)-3-methylbenzamide
CID 67595921
N-[(1-benzhydrylpiperidin-4-yl)methyl]-5-(methylamino)-2-nitrobenzamide
CID 67594574
N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[butyl(carbamoyl)amino]benzamide
CID 67763797
1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5038797
1-cyclobutyl-3-[(1-phenylpiperidin-4-yl)methyl]urea
CID 141180797
N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[carbamoyl(heptyl)amino]-5-pyrrolidin-1-ylbenzamide
CID 67594657
2-(cyclobutylcarbamoylamino)-5-methoxybenzoic acid
CID 115412235
N-[(1-benzhydrylazetidin-3-yl)methyl]-2-methylbenzamide
CID 71660278
1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea
CID 11294480
N-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide
CID 93324127
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea
CID 11376490

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide?
The IUPAC name of N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide (CID 67596416) is N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide.
What is the SMILES notation for N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide?
The canonical SMILES for N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide is CN(C)c1ccc(NC(=O)NC2CCC2)c(C(=O)NCC2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide?
The InChIKey is GALQTJDDJHZLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O2/c1-37(2)28-16-17-30(36-33(40)35-27-14-9-15-27)29(22-28)32(39)34-23-24-18-20-38(21-19-24)31(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,16-17,22,24,27,31H,9,14-15,18-21,23H2,1-2H3,(H,34,39)(H2,35,36,40).
What are the key properties of N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide?
N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide has a molecular weight of 539.72 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide is sourced from PubChem (CID 67596416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).