1-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide

C25H31ClN6O2 — CID 51003506

IUPAC1-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide
SMILESCc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C25H31ClN6O2/c1-16(2)13-31(14-17(3)4)25(34)20-9-18(5)8-19(10-20)24(33)27-12-21-11-22(26)6-7-23(21)32-15-28-29-30-32/h6-11,15-17H,12-14H2,1-5H3,(H,27,33)
InChIKeyUCFKGQMFQFFVQN-UHFFFAOYSA-N
MW483.02 g/mol
LogP4.31
Rot. Bonds9

About 1-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide

1-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide (PubChem CID 51003506) has the molecular formula C25H31ClN6O2 and a molecular weight of 483.02 g/mol. Its IUPAC name is 1-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide
PubChem CID51003506
Molecular FormulaC25H31ClN6O2
Molecular Weight483.02 g/mol
Exact Mass482.22
IUPAC Name1-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide
SMILESCc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C25H31ClN6O2/c1-16(2)13-31(14-17(3)4)25(34)20-9-18(5)8-19(10-20)24(33)27-12-21-11-22(26)6-7-23(21)32-15-28-29-30-32/h6-11,15-17H,12-14H2,1-5H3,(H,27,33)
InChIKeyUCFKGQMFQFFVQN-UHFFFAOYSA-N
XLogP4.31
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.02
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(5-chloro-2-tetrazol-1-yl-benzyl)-acetamide
CID 44333061
N-(5-chloro-2-(1H-tetrazol-1-yl)benzyl)-3-(4-isopropylpyridin-3-yl)-5-methylbenzamide
CID 51003507
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide
CID 53326298
3-chloro-N-[3-(1H-tetrazol-1-yl)phenyl]benzamide
CID 7693798
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide
CID 25166807
methyl N-[4-[[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]carbamate
CID 59401978
(2-chlorophenyl)-N-(4-methyl-3-(1,2,3,4-tetraazolyl)phenyl)carboxamide
CID 855980
3-chloro-N-(3-(dimethylamino)propyl)-4-(2-(1-mesityl-1H-tetrazol-5-ylthio)acetamido)benzamide
CID 15956703
3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-5-(tetrazol-1-yl)benzamide
CID 45488654
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclopentyl(methylsulfonyl)amino]-5-methylbenzamide
CID 53317109
N1-(2-(1H-tetrazol-1-yl)benzyl)-N3,N3-diisobutyl-5-methylisophthalamide
CID 53321024
N-(5-chloro-2-(1H-tetrazol-1-yl)benzyl)-3-(4-isobutylpiperidin-3-yl)-5-methylbenzamide
CID 53323725

Frequently Asked Questions

What is the IUPAC name of 1-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide (CID 51003506) is 1-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide is Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(C(=O)N(CC(C)C)CC(C)C)c1.
What is the InChIKey of 1-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide?
The InChIKey is UCFKGQMFQFFVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O2/c1-16(2)13-31(14-17(3)4)25(34)20-9-18(5)8-19(10-20)24(33)27-12-21-11-22(26)6-7-23(21)32-15-28-29-30-32/h6-11,15-17H,12-14H2,1-5H3,(H,27,33).
What are the key properties of 1-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide?
1-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide has a molecular weight of 483.02 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 51003506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).