2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide

C23H29N7O2 — CID 139644289

IUPAC2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)N(C)CC(=O)NC
InChIInChI=1S/C23H29N7O2/c1-4-5-14-30(23(32)29(3)16-21(31)24-2)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)22-25-27-28-26-22/h6-13H,4-5,14-16H2,1-3H3,(H,24,31)(H,25,26,27,28)
InChIKeyJXPWESZYPCZSII-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.93
Rot. Bonds9

About 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide

2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide (PubChem CID 139644289) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
PubChem CID139644289
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)N(C)CC(=O)NC
InChIInChI=1S/C23H29N7O2/c1-4-5-14-30(23(32)29(3)16-21(31)24-2)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)22-25-27-28-26-22/h6-13H,4-5,14-16H2,1-3H3,(H,24,31)(H,25,26,27,28)
InChIKeyJXPWESZYPCZSII-UHFFFAOYSA-N
XLogP2.93
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464
1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517977
1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68519469
2-[(2-amino-2-oxoethyl)-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]acetic acid
CID 139644262
1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea
CID 19024464
1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517868
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
CID 15657980
1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid
CID 54193068
methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate
CID 139633021
2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]-2-(2-cyano-2-ethylbutyl)propanedioic acid
CID 69297627
2-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-N-(2,4,6-trifluorophenyl)acetamide
CID 12071572
5-[3-hydroxypropanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pentanamide
CID 173109349

Frequently Asked Questions

What is the IUPAC name of 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide?
The IUPAC name of 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide (CID 139644289) is 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)N(C)CC(=O)NC.
What is the InChIKey of 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide?
The InChIKey is JXPWESZYPCZSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-4-5-14-30(23(32)29(3)16-21(31)24-2)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)22-25-27-28-26-22/h6-13H,4-5,14-16H2,1-3H3,(H,24,31)(H,25,26,27,28).
What are the key properties of 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide?
2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide has a molecular weight of 435.53 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide is sourced from PubChem (CID 139644289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).