N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide

C21H23N7O — CID 169344492

IUPACN-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide
SMILESN#CC(=CNc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1nn[nH]n1
InChIInChI=1S/C21H23N7O/c22-11-16(19-25-27-28-26-19)12-23-17-1-3-18(4-2-17)24-20(29)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,12-15,23H,5-10H2,(H,24,29)(H,25,26,27,28)
InChIKeyDCZFFDDULKXJCJ-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.33
Rot. Bonds5

About N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide

N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide (PubChem CID 169344492) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide
PubChem CID169344492
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC NameN-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide
SMILESN#CC(=CNc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1nn[nH]n1
InChIInChI=1S/C21H23N7O/c22-11-16(19-25-27-28-26-19)12-23-17-1-3-18(4-2-17)24-20(29)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,12-15,23H,5-10H2,(H,24,29)(H,25,26,27,28)
InChIKeyDCZFFDDULKXJCJ-UHFFFAOYSA-N
XLogP3.33
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346246
1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea
CID 169343891
N-(4-formamidophenyl)adamantane-1-carboxamide
CID 168653489
3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344609
3-[3-(2,2-difluorocyclopropyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345998
methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate
CID 169346022
3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343810
3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343040
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
N-(4-formylphenyl)adamantane-1-carboxamide
CID 106912217

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide (CID 169344492) is N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide is N#CC(=CNc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1nn[nH]n1.
What is the InChIKey of N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide?
The InChIKey is DCZFFDDULKXJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c22-11-16(19-25-27-28-26-19)12-23-17-1-3-18(4-2-17)24-20(29)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,12-15,23H,5-10H2,(H,24,29)(H,25,26,27,28).
What are the key properties of N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide?
N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 169344492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).