(E)-N-[(2-chlorophenyl)methyl]-3-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-2-methylprop-2-enamide

C20H21ClN6O — CID 70670462

IUPAC(E)-N-[(2-chlorophenyl)methyl]-3-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-2-methylprop-2-enamide
SMILESC/C(=C\n1nnc(-c2ccc(N(C)C)cc2)n1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C20H21ClN6O/c1-14(20(28)22-12-16-6-4-5-7-18(16)21)13-27-24-19(23-25-27)15-8-10-17(11-9-15)26(2)3/h4-11,13H,12H2,1-3H3,(H,22,28)/b14-13+
InChIKeyCTLUFHKMFSADCP-BUHFOSPRSA-N
MW396.88 g/mol
LogP3.24
Rot. Bonds6

About (E)-N-[(2-chlorophenyl)methyl]-3-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-2-methylprop-2-enamide

(E)-N-[(2-chlorophenyl)methyl]-3-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-2-methylprop-2-enamide (PubChem CID 70670462) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is (E)-N-[(2-chlorophenyl)methyl]-3-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-chlorophenyl)methyl]-3-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-2-methylprop-2-enamide
PubChem CID70670462
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC Name(E)-N-[(2-chlorophenyl)methyl]-3-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-2-methylprop-2-enamide
SMILESC/C(=C\n1nnc(-c2ccc(N(C)C)cc2)n1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C20H21ClN6O/c1-14(20(28)22-12-16-6-4-5-7-18(16)21)13-27-24-19(23-25-27)15-8-10-17(11-9-15)26(2)3/h4-11,13H,12H2,1-3H3,(H,22,28)/b14-13+
InChIKeyCTLUFHKMFSADCP-BUHFOSPRSA-N
XLogP3.24
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949067
N-[(2-chlorophenyl)methyl]-2,2-dimethyl-3-[5-(4-methylphenyl)tetrazol-2-yl]propanamide
CID 59738283
N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 43996890
N-[(2-chlorophenyl)methyl]-3-[5-[4-(hydroxymethyl)phenyl]tetrazol-2-yl]-2,2-dimethylpropanamide
CID 59738300
N-[(2-chlorophenyl)methyl]-N'-(1,2,4-triazol-4-yl)oxamide
CID 108506085
N-[(2-chlorophenyl)methyl]-1-[[5-(4-ethylphenyl)tetrazol-2-yl]methyl]cyclopent-3-ene-1-carboxamide
CID 59738311
N-[(2-chlorophenyl)methyl]-N'-(2-ethylphenyl)oxamide
CID 2266307
methyl 2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]acetate
CID 860890
1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide
CID 35591804
N-[(2-chlorophenyl)methyl]-N'-methyl-N'-(1-methylpiperidin-4-yl)oxamide
CID 108506051
N-[(2-chlorophenyl)methyl]-3-methylbut-2-enamide
CID 51072646
N-[(2-chlorophenyl)methyl]-4-oxopentanamide
CID 60636911

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-3-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-3-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-2-methylprop-2-enamide (CID 70670462) is (E)-N-[(2-chlorophenyl)methyl]-3-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2-chlorophenyl)methyl]-3-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(2-chlorophenyl)methyl]-3-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-2-methylprop-2-enamide is C/C(=C\n1nnc(-c2ccc(N(C)C)cc2)n1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of (E)-N-[(2-chlorophenyl)methyl]-3-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-2-methylprop-2-enamide?
The InChIKey is CTLUFHKMFSADCP-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H21ClN6O/c1-14(20(28)22-12-16-6-4-5-7-18(16)21)13-27-24-19(23-25-27)15-8-10-17(11-9-15)26(2)3/h4-11,13H,12H2,1-3H3,(H,22,28)/b14-13+.
What are the key properties of (E)-N-[(2-chlorophenyl)methyl]-3-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-2-methylprop-2-enamide?
(E)-N-[(2-chlorophenyl)methyl]-3-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-2-methylprop-2-enamide has a molecular weight of 396.88 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-chlorophenyl)methyl]-3-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 70670462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).