(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide

C16H20ClN5O — CID 138492682

IUPAC(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide
SMILESCCCC(CC)NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C16H20ClN5O/c1-3-5-14(4-2)19-16(23)9-6-12-10-13(17)7-8-15(12)22-11-18-20-21-22/h6-11,14H,3-5H2,1-2H3,(H,19,23)/b9-6+
InChIKeyRSHIUGWNVKVZQY-RMKNXTFCSA-N
MW333.82 g/mol
LogP3.02
Rot. Bonds7

About (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide (PubChem CID 138492682) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide
PubChem CID138492682
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide
SMILESCCCC(CC)NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C16H20ClN5O/c1-3-5-14(4-2)19-16(23)9-6-12-10-13(17)7-8-15(12)22-11-18-20-21-22/h6-11,14H,3-5H2,1-2H3,(H,19,23)/b9-6+
InChIKeyRSHIUGWNVKVZQY-RMKNXTFCSA-N
XLogP3.02
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-methylsulfanylbutyl]amino]benzoic acid
CID 68736462
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-phenylbutyl]amino]benzoic acid
CID 68735393
4-[[(2S)-3-carboxy-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid
CID 59402175
methyl N-[[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropyl]amino]phenyl]methyl]carbamate
CID 68734978
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2R)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
CID 162098208
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-4-[4-(2-oxopropyl)phenyl]-1-phenylbutan-2-yl]prop-2-enamide
CID 158128543
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-3-oxo-1-phenyl-4-(4-phenylphenyl)butan-2-yl]prop-2-enamide
CID 158702176
4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methyl-5-methylsulfinylpyrazol-3-yl)propyl]amino]benzoic acid
CID 68736645
4-[[(2S)-3-(1-acetylpyrrolidin-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid
CID 59402213
[4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid
CID 174598621
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid
CID 25166809
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]amino]benzoic acid
CID 166634137

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide (CID 138492682) is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide is CCCC(CC)NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide?
The InChIKey is RSHIUGWNVKVZQY-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H20ClN5O/c1-3-5-14(4-2)19-16(23)9-6-12-10-13(17)7-8-15(12)22-11-18-20-21-22/h6-11,14H,3-5H2,1-2H3,(H,19,23)/b9-6+.
What are the key properties of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide?
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide has a molecular weight of 333.82 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-hexan-3-ylprop-2-enamide is sourced from PubChem (CID 138492682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).