(E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide

C18H17N5O2 — CID 167831340

IUPAC(E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1nnnn1-c1cccc(NC(=O)/C=C/c2cccc(CO)c2)c1
InChIInChI=1S/C18H17N5O2/c1-13-20-21-22-23(13)17-7-3-6-16(11-17)19-18(25)9-8-14-4-2-5-15(10-14)12-24/h2-11,24H,12H2,1H3,(H,19,25)/b9-8+
InChIKeyTVECPLZXISGEQY-CMDGGOBGSA-N
MW335.37 g/mol
LogP2.11
Rot. Bonds5

About (E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide

(E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 167831340) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is (E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID167831340
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name(E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1nnnn1-c1cccc(NC(=O)/C=C/c2cccc(CO)c2)c1
InChIInChI=1S/C18H17N5O2/c1-13-20-21-22-23(13)17-7-3-6-16(11-17)19-18(25)9-8-14-4-2-5-15(10-14)12-24/h2-11,24H,12H2,1H3,(H,19,25)/b9-8+
InChIKeyTVECPLZXISGEQY-CMDGGOBGSA-N
XLogP2.11
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
CID 46437289
(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
CID 46468968
7-amino-N-[3-(5-methyltetrazol-1-yl)phenyl]heptanamide;hydrochloride
CID 119733067
5-chloro-N-[3-(5-methyltetrazol-1-yl)phenyl]pentanamide
CID 43701560
phenyl N-[3-(5-methyltetrazol-1-yl)phenyl]carbamate
CID 69112128
[3-(5-methyltetrazol-1-yl)phenyl]thiourea
CID 169356763
2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]benzamide
CID 18717027
(E)-N-[3-(hydroxymethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 60629885
2-[2-[3-(5-methyltetrazol-1-yl)anilino]-2-oxoethoxy]acetic acid
CID 61329417
(2R)-2-amino-4-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]pentanamide
CID 104902927
3-(aminomethyl)-N-[3-(5-methyltetrazol-1-yl)phenyl]pentanamide
CID 81070653
1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 86988801

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide (CID 167831340) is (E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide is Cc1nnnn1-c1cccc(NC(=O)/C=C/c2cccc(CO)c2)c1.
What is the InChIKey of (E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is TVECPLZXISGEQY-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-13-20-21-22-23(13)17-7-3-6-16(11-17)19-18(25)9-8-14-4-2-5-15(10-14)12-24/h2-11,24H,12H2,1H3,(H,19,25)/b9-8+.
What are the key properties of (E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide?
(E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 335.37 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(hydroxymethyl)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 167831340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).