2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole

C25H28N6 — CID 140532537

IUPAC2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole
SMILESCCCC1N=C2CCCCC=C2N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H28N6/c1-2-8-24-26-22-11-4-3-5-12-23(22)31(24)17-18-13-15-19(16-14-18)20-9-6-7-10-21(20)25-27-29-30-28-25/h6-7,9-10,12-16,24H,2-5,8,11,17H2,1H3,(H,27,28,29,30)
InChIKeyDIWAHBLOTQRMQP-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.37
Rot. Bonds6

About 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole

2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole (PubChem CID 140532537) has the molecular formula C25H28N6 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole.

Molecular Properties

Compound Name2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole
PubChem CID140532537
Molecular FormulaC25H28N6
Molecular Weight412.54 g/mol
Exact Mass412.24
IUPAC Name2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole
SMILESCCCC1N=C2CCCCC=C2N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H28N6/c1-2-8-24-26-22-11-4-3-5-12-23(22)31(24)17-18-13-15-19(16-14-18)20-9-6-7-10-21(20)25-27-29-30-28-25/h6-7,9-10,12-16,24H,2-5,8,11,17H2,1H3,(H,27,28,29,30)
InChIKeyDIWAHBLOTQRMQP-UHFFFAOYSA-N
XLogP5.37
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]propan-1-ol
CID 67911175
2-butyl-5-(1,3-dioxan-2-yl)-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,5-dihydroimidazo[4,5-b]pyridine
CID 67762749
methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate
CID 67911034
1,4-dibutyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazolidin-2-one
CID 70234168
1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
CID 67911496
5-ethyl-1-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid
CID 19883560
7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazo[4,5-b]pyridin-1-amine
CID 67741206
8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
CID 67911221
methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate
CID 67911205
1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
CID 67911993
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3a,7a-dihydrobenzimidazole-4-carboxylic acid
CID 23590369
5-[2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 14987334

Frequently Asked Questions

What is the IUPAC name of 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole?
The IUPAC name of 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole (CID 140532537) is 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole.
What is the SMILES notation for 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole?
The canonical SMILES for 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole is CCCC1N=C2CCCCC=C2N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole?
The InChIKey is DIWAHBLOTQRMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6/c1-2-8-24-26-22-11-4-3-5-12-23(22)31(24)17-18-13-15-19(16-14-18)20-9-6-7-10-21(20)25-27-29-30-28-25/h6-7,9-10,12-16,24H,2-5,8,11,17H2,1H3,(H,27,28,29,30).
What are the key properties of 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole?
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole has a molecular weight of 412.54 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole is sourced from PubChem (CID 140532537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).