N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide

C16H21N7O — CID 95285313

IUPACN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide
SMILESCc1cc(NCC(=O)N[C@](C)(C#N)C(C)C)ccc1-n1cnnn1
InChIInChI=1S/C16H21N7O/c1-11(2)16(4,9-17)20-15(24)8-18-13-5-6-14(12(3)7-13)23-10-19-21-22-23/h5-7,10-11,18H,8H2,1-4H3,(H,20,24)/t16-/m1/s1
InChIKeyUVUWUKQERGKQAJ-MRXNPFEDSA-N
MW327.39 g/mol
LogP1.44
Rot. Bonds6

About N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide (PubChem CID 95285313) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide
PubChem CID95285313
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide
SMILESCc1cc(NCC(=O)N[C@](C)(C#N)C(C)C)ccc1-n1cnnn1
InChIInChI=1S/C16H21N7O/c1-11(2)16(4,9-17)20-15(24)8-18-13-5-6-14(12(3)7-13)23-10-19-21-22-23/h5-7,10-11,18H,8H2,1-4H3,(H,20,24)/t16-/m1/s1
InChIKeyUVUWUKQERGKQAJ-MRXNPFEDSA-N
XLogP1.44
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methylbutan-2-yl)-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide
CID 32974148
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-methyl-3-(tetrazol-1-yl)anilino]acetamide
CID 33011990
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(4-methylanilino)acetamide
CID 94183956
2-amino-N-[3-methyl-4-(tetrazol-1-yl)phenyl]acetamide
CID 43713144
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide
CID 51726807
N-ethyl-3-methyl-4-(tetrazol-1-yl)aniline
CID 43732922
N-[(1R,2S)-2-methylcyclohexyl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide
CID 37224624
N-[(1R,2R)-2-methylcyclohexyl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide
CID 37224623
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[3-(1-methyltetrazol-5-yl)anilino]acetamide
CID 94171709
2,2-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]propanamide
CID 36723262
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(4-fluoroanilino)acetamide
CID 51727361
2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 51883684

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide?
The IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide (CID 95285313) is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide.
What is the SMILES notation for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide?
The canonical SMILES for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide is Cc1cc(NCC(=O)N[C@](C)(C#N)C(C)C)ccc1-n1cnnn1.
What is the InChIKey of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide?
The InChIKey is UVUWUKQERGKQAJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21N7O/c1-11(2)16(4,9-17)20-15(24)8-18-13-5-6-14(12(3)7-13)23-10-19-21-22-23/h5-7,10-11,18H,8H2,1-4H3,(H,20,24)/t16-/m1/s1.
What are the key properties of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide?
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide has a molecular weight of 327.39 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide is sourced from PubChem (CID 95285313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).