N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[4-(dimethylamino)-3-pyridinyl]-5-methylbenzamide

C23H22ClN7O — CID 53318398

IUPACN-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[4-(dimethylamino)-3-pyridinyl]-5-methylbenzamide
SMILESCc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(-c2cnccc2N(C)C)c1
InChIInChI=1S/C23H22ClN7O/c1-15-8-16(20-13-25-7-6-22(20)30(2)3)10-17(9-15)23(32)26-12-18-11-19(24)4-5-21(18)31-14-27-28-29-31/h4-11,13-14H,12H2,1-3H3,(H,26,32)
InChIKeyKDBFNHMKECCCDH-UHFFFAOYSA-N
MW447.93 g/mol
LogP3.68
Rot. Bonds6

About N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[4-(dimethylamino)-3-pyridinyl]-5-methylbenzamide

N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[4-(dimethylamino)-3-pyridinyl]-5-methylbenzamide (PubChem CID 53318398) has the molecular formula C23H22ClN7O and a molecular weight of 447.93 g/mol. Its IUPAC name is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[4-(dimethylamino)-3-pyridinyl]-5-methylbenzamide.

Molecular Properties

Compound NameN-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[4-(dimethylamino)-3-pyridinyl]-5-methylbenzamide
PubChem CID53318398
Molecular FormulaC23H22ClN7O
Molecular Weight447.93 g/mol
Exact Mass447.16
IUPAC NameN-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[4-(dimethylamino)-3-pyridinyl]-5-methylbenzamide
SMILESCc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(-c2cnccc2N(C)C)c1
InChIInChI=1S/C23H22ClN7O/c1-15-8-16(20-13-25-7-6-22(20)30(2)3)10-17(9-15)23(32)26-12-18-11-19(24)4-5-21(18)31-14-27-28-29-31/h4-11,13-14H,12H2,1-3H3,(H,26,32)
InChIKeyKDBFNHMKECCCDH-UHFFFAOYSA-N
XLogP3.68
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[4-(dimethylamino)-3-pyridinyl]-5-methylbenzamide?
The IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[4-(dimethylamino)-3-pyridinyl]-5-methylbenzamide (CID 53318398) is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[4-(dimethylamino)-3-pyridinyl]-5-methylbenzamide.
What is the SMILES notation for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[4-(dimethylamino)-3-pyridinyl]-5-methylbenzamide?
The canonical SMILES for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[4-(dimethylamino)-3-pyridinyl]-5-methylbenzamide is Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(-c2cnccc2N(C)C)c1.
What is the InChIKey of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[4-(dimethylamino)-3-pyridinyl]-5-methylbenzamide?
The InChIKey is KDBFNHMKECCCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O/c1-15-8-16(20-13-25-7-6-22(20)30(2)3)10-17(9-15)23(32)26-12-18-11-19(24)4-5-21(18)31-14-27-28-29-31/h4-11,13-14H,12H2,1-3H3,(H,26,32).
What are the key properties of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[4-(dimethylamino)-3-pyridinyl]-5-methylbenzamide?
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[4-(dimethylamino)-3-pyridinyl]-5-methylbenzamide has a molecular weight of 447.93 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[4-(dimethylamino)-3-pyridinyl]-5-methylbenzamide is sourced from PubChem (CID 53318398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).