N-(1-benzhydrylpiperidin-4-yl)-2-(butylcarbamoylamino)-5-(dimethylamino)-3-methylbenzamide

C33H43N5O2 — CID 67595921

IUPACN-(1-benzhydrylpiperidin-4-yl)-2-(butylcarbamoylamino)-5-(dimethylamino)-3-methylbenzamide
SMILESCCCCNC(=O)Nc1c(C)cc(N(C)C)cc1C(=O)NC1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H43N5O2/c1-5-6-19-34-33(40)36-30-24(2)22-28(37(3)4)23-29(30)32(39)35-27-17-20-38(21-18-27)31(25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,22-23,27,31H,5-6,17-21H2,1-4H3,(H,35,39)(H2,34,36,40)
InChIKeyFFNUEKSBOPPZED-UHFFFAOYSA-N
MW541.74 g/mol
LogP5.97
Rot. Bonds10

About N-(1-benzhydrylpiperidin-4-yl)-2-(butylcarbamoylamino)-5-(dimethylamino)-3-methylbenzamide

N-(1-benzhydrylpiperidin-4-yl)-2-(butylcarbamoylamino)-5-(dimethylamino)-3-methylbenzamide (PubChem CID 67595921) has the molecular formula C33H43N5O2 and a molecular weight of 541.74 g/mol. Its IUPAC name is N-(1-benzhydrylpiperidin-4-yl)-2-(butylcarbamoylamino)-5-(dimethylamino)-3-methylbenzamide.

Molecular Properties

Compound NameN-(1-benzhydrylpiperidin-4-yl)-2-(butylcarbamoylamino)-5-(dimethylamino)-3-methylbenzamide
PubChem CID67595921
Molecular FormulaC33H43N5O2
Molecular Weight541.74 g/mol
Exact Mass541.34
IUPAC NameN-(1-benzhydrylpiperidin-4-yl)-2-(butylcarbamoylamino)-5-(dimethylamino)-3-methylbenzamide
SMILESCCCCNC(=O)Nc1c(C)cc(N(C)C)cc1C(=O)NC1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H43N5O2/c1-5-6-19-34-33(40)36-30-24(2)22-28(37(3)4)23-29(30)32(39)35-27-17-20-38(21-18-27)31(25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,22-23,27,31H,5-6,17-21H2,1-4H3,(H,35,39)(H2,34,36,40)
InChIKeyFFNUEKSBOPPZED-UHFFFAOYSA-N
XLogP5.97
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 55.97
H-Bond Donors ≤ 53
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-(cyclobutylcarbamoylamino)-5-(dimethylamino)benzamide
CID 67596416
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842
1-butyl-3-(2-ethyl-6-methylphenyl)urea
CID 4278345
4-amino-N-(1-benzhydrylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;hydrochloride
CID 3044767
(2S)-2-[4-(butylcarbamoylamino)phenyl]-2-(4-hydroxypiperidin-1-yl)acetic acid
CID 97196936
1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea
CID 54185087
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea
CID 110173228
5-(butylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 3608965
N-[(1-benzhydrylpiperidin-4-yl)methyl]-2-[butyl(carbamoyl)amino]benzamide
CID 67763797
5-(butylcarbamoylamino)-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42757363
2-(cyclopropylcarbamoylamino)-3-methylbenzoic acid
CID 61187186
3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid
CID 70351149

Frequently Asked Questions

What is the IUPAC name of N-(1-benzhydrylpiperidin-4-yl)-2-(butylcarbamoylamino)-5-(dimethylamino)-3-methylbenzamide?
The IUPAC name of N-(1-benzhydrylpiperidin-4-yl)-2-(butylcarbamoylamino)-5-(dimethylamino)-3-methylbenzamide (CID 67595921) is N-(1-benzhydrylpiperidin-4-yl)-2-(butylcarbamoylamino)-5-(dimethylamino)-3-methylbenzamide.
What is the SMILES notation for N-(1-benzhydrylpiperidin-4-yl)-2-(butylcarbamoylamino)-5-(dimethylamino)-3-methylbenzamide?
The canonical SMILES for N-(1-benzhydrylpiperidin-4-yl)-2-(butylcarbamoylamino)-5-(dimethylamino)-3-methylbenzamide is CCCCNC(=O)Nc1c(C)cc(N(C)C)cc1C(=O)NC1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-(1-benzhydrylpiperidin-4-yl)-2-(butylcarbamoylamino)-5-(dimethylamino)-3-methylbenzamide?
The InChIKey is FFNUEKSBOPPZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O2/c1-5-6-19-34-33(40)36-30-24(2)22-28(37(3)4)23-29(30)32(39)35-27-17-20-38(21-18-27)31(25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,22-23,27,31H,5-6,17-21H2,1-4H3,(H,35,39)(H2,34,36,40).
What are the key properties of N-(1-benzhydrylpiperidin-4-yl)-2-(butylcarbamoylamino)-5-(dimethylamino)-3-methylbenzamide?
N-(1-benzhydrylpiperidin-4-yl)-2-(butylcarbamoylamino)-5-(dimethylamino)-3-methylbenzamide has a molecular weight of 541.74 g/mol, XLogP of 5.97, 10 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)-2-(butylcarbamoylamino)-5-(dimethylamino)-3-methylbenzamide is sourced from PubChem (CID 67595921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).