N-(2-butoxy-5-methylphenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide

C21H23F2N5O3 — CID 58502280

IUPACN-(2-butoxy-5-methylphenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide
SMILESCCCCOc1ccc(C)cc1N(CC)C(=O)n1nnn(-c2c(F)cccc2F)c1=O
InChIInChI=1S/C21H23F2N5O3/c1-4-6-12-31-18-11-10-14(3)13-17(18)26(5-2)20(29)28-21(30)27(24-25-28)19-15(22)8-7-9-16(19)23/h7-11,13H,4-6,12H2,1-3H3
InChIKeyPNDXYDYJWRUWTC-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.69
Rot. Bonds7

About N-(2-butoxy-5-methylphenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide

N-(2-butoxy-5-methylphenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide (PubChem CID 58502280) has the molecular formula C21H23F2N5O3 and a molecular weight of 431.44 g/mol. Its IUPAC name is N-(2-butoxy-5-methylphenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide.

Molecular Properties

Compound NameN-(2-butoxy-5-methylphenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide
PubChem CID58502280
Molecular FormulaC21H23F2N5O3
Molecular Weight431.44 g/mol
Exact Mass431.18
IUPAC NameN-(2-butoxy-5-methylphenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide
SMILESCCCCOc1ccc(C)cc1N(CC)C(=O)n1nnn(-c2c(F)cccc2F)c1=O
InChIInChI=1S/C21H23F2N5O3/c1-4-6-12-31-18-11-10-14(3)13-17(18)26(5-2)20(29)28-21(30)27(24-25-28)19-15(22)8-7-9-16(19)23/h7-11,13H,4-6,12H2,1-3H3
InChIKeyPNDXYDYJWRUWTC-UHFFFAOYSA-N
XLogP3.69
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'amidotetrazole', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-6-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 3227666
N-(2-ethoxyphenyl)-N'-(2-fluorobenzyl)urea
CID 6464393
N-(4-fluorobenzyl)-N'-(2-methoxy-5-methylphenyl)urea
CID 6469782
N-Benzyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
CID 16018273
3-(2-Ethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea
CID 16020957
1-[4-[2-(Diethylamino)ethoxy]phenyl]-3-(2-ethoxy-5-methylphenyl)urea
CID 71625598
N-(2-fluorobenzyl)-N'-(2-methoxy-5-methylphenyl)urea
CID 970798
N-Benzyl-2-ethyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
CID 16018031
2-ethyl-N-(4-fluorobenzyl)-6-methyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
CID 16018035
N-(2-ethoxyphenyl)-N'-(4-fluorobenzyl)urea
CID 6470936
1,3-Bis(2-methoxy-5-methylphenyl)tetrahydro-2(1H)-pyrimidinone
CID 680447
1-Phenyl-3-[6-[4-(trifluoromethyl)phenoxy]hexyl]imidazolidin-2-one
CID 493126

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxy-5-methylphenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide?
The IUPAC name of N-(2-butoxy-5-methylphenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide (CID 58502280) is N-(2-butoxy-5-methylphenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide.
What is the SMILES notation for N-(2-butoxy-5-methylphenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide?
The canonical SMILES for N-(2-butoxy-5-methylphenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide is CCCCOc1ccc(C)cc1N(CC)C(=O)n1nnn(-c2c(F)cccc2F)c1=O.
What is the InChIKey of N-(2-butoxy-5-methylphenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide?
The InChIKey is PNDXYDYJWRUWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O3/c1-4-6-12-31-18-11-10-14(3)13-17(18)26(5-2)20(29)28-21(30)27(24-25-28)19-15(22)8-7-9-16(19)23/h7-11,13H,4-6,12H2,1-3H3.
What are the key properties of N-(2-butoxy-5-methylphenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide?
N-(2-butoxy-5-methylphenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxy-5-methylphenyl)-4-(2,6-difluorophenyl)-N-ethyl-5-oxotetrazole-1-carboxamide is sourced from PubChem (CID 58502280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).