N,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide

C32H31N5O — CID 101169586

IUPACN,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide
SMILESCCN(CC)C(=O)c1ccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c(C)c1
InChIInChI=1S/C32H31N5O/c1-4-36(5-2)31(38)25-21-22-29(24(3)23-25)30-33-35-37(34-30)32(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-23H,4-5H2,1-3H3
InChIKeyHKPWJCSBYZKESP-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.97
Rot. Bonds8

About N,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide

N,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide (PubChem CID 101169586) has the molecular formula C32H31N5O and a molecular weight of 501.63 g/mol. Its IUPAC name is N,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide
PubChem CID101169586
Molecular FormulaC32H31N5O
Molecular Weight501.63 g/mol
Exact Mass501.25
IUPAC NameN,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide
SMILESCCN(CC)C(=O)c1ccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c(C)c1
InChIInChI=1S/C32H31N5O/c1-4-36(5-2)31(38)25-21-22-29(24(3)23-25)30-33-35-37(34-30)32(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-23H,4-5H2,1-3H3
InChIKeyHKPWJCSBYZKESP-UHFFFAOYSA-N
XLogP5.97
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N,N-diethyl-3-methylbenzamide
CID 18960573
N,N-diethyl-3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 167531582
[3-[2-(2-trityltetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl 2,2-dimethylpropanoate
CID 15236678
N-[[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]methyl]acetamide
CID 57206414
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]-3-[(methylideneamino)methyl]urea
CID 123756802
ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate
CID 10259262
2-(2-trityltetrazol-5-yl)acetamide
CID 131728059
ethyl 3,3-bis(4-fluorophenyl)-2-(2-trityltetrazol-5-yl)prop-2-enoate
CID 14723819
N,N-diethyl-4-methoxy-3-methylbenzamide
CID 10353462
6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid
CID 19814450
CID 174412487
CID 174412487
[2-(4-methylphenyl)phenyl]-(2-trityltetrazol-5-yl)methanone
CID 19378971

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide?
The IUPAC name of N,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide (CID 101169586) is N,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide.
What is the SMILES notation for N,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide?
The canonical SMILES for N,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide is CCN(CC)C(=O)c1ccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c(C)c1.
What is the InChIKey of N,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide?
The InChIKey is HKPWJCSBYZKESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O/c1-4-36(5-2)31(38)25-21-22-29(24(3)23-25)30-33-35-37(34-30)32(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-23H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide?
N,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide has a molecular weight of 501.63 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-methyl-4-(2-trityltetrazol-5-yl)benzamide is sourced from PubChem (CID 101169586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).