N-benzyl-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclopentyl]-4-(tetrazol-1-yl)benzamide

C29H30N6O2 — CID 3917094

IUPACN-benzyl-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclopentyl]-4-(tetrazol-1-yl)benzamide
SMILESCc1cccc(C)c1NC(=O)C1(N(Cc2ccccc2)C(=O)c2ccc(-n3cnnn3)cc2)CCCC1
InChIInChI=1S/C29H30N6O2/c1-21-9-8-10-22(2)26(21)31-28(37)29(17-6-7-18-29)34(19-23-11-4-3-5-12-23)27(36)24-13-15-25(16-14-24)35-20-30-32-33-35/h3-5,8-16,20H,6-7,17-19H2,1-2H3,(H,31,37)
InChIKeyDJGUEMVDYQMOLS-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.87
Rot. Bonds7

About N-benzyl-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclopentyl]-4-(tetrazol-1-yl)benzamide

N-benzyl-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclopentyl]-4-(tetrazol-1-yl)benzamide (PubChem CID 3917094) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-benzyl-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclopentyl]-4-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclopentyl]-4-(tetrazol-1-yl)benzamide
PubChem CID3917094
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC NameN-benzyl-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclopentyl]-4-(tetrazol-1-yl)benzamide
SMILESCc1cccc(C)c1NC(=O)C1(N(Cc2ccccc2)C(=O)c2ccc(-n3cnnn3)cc2)CCCC1
InChIInChI=1S/C29H30N6O2/c1-21-9-8-10-22(2)26(21)31-28(37)29(17-6-7-18-29)34(19-23-11-4-3-5-12-23)27(36)24-13-15-25(16-14-24)35-20-30-32-33-35/h3-5,8-16,20H,6-7,17-19H2,1-2H3,(H,31,37)
InChIKeyDJGUEMVDYQMOLS-UHFFFAOYSA-N
XLogP4.87
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclopentyl]-4-(tetrazol-1-yl)benzamide?
The IUPAC name of N-benzyl-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclopentyl]-4-(tetrazol-1-yl)benzamide (CID 3917094) is N-benzyl-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclopentyl]-4-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-benzyl-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclopentyl]-4-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-benzyl-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclopentyl]-4-(tetrazol-1-yl)benzamide is Cc1cccc(C)c1NC(=O)C1(N(Cc2ccccc2)C(=O)c2ccc(-n3cnnn3)cc2)CCCC1.
What is the InChIKey of N-benzyl-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclopentyl]-4-(tetrazol-1-yl)benzamide?
The InChIKey is DJGUEMVDYQMOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-21-9-8-10-22(2)26(21)31-28(37)29(17-6-7-18-29)34(19-23-11-4-3-5-12-23)27(36)24-13-15-25(16-14-24)35-20-30-32-33-35/h3-5,8-16,20H,6-7,17-19H2,1-2H3,(H,31,37).
What are the key properties of N-benzyl-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclopentyl]-4-(tetrazol-1-yl)benzamide?
N-benzyl-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclopentyl]-4-(tetrazol-1-yl)benzamide has a molecular weight of 494.60 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-[(2,6-dimethylphenyl)carbamoyl]cyclopentyl]-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 3917094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).