6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide

C16H18ClN3O2 — CID 51074134

IUPAC6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCCCn1ccnc1)C1COc2ccc(Cl)cc2C1
InChIInChI=1S/C16H18ClN3O2/c17-14-2-3-15-12(9-14)8-13(10-22-15)16(21)19-4-1-6-20-7-5-18-11-20/h2-3,5,7,9,11,13H,1,4,6,8,10H2,(H,19,21)
InChIKeyMYIWMQDSXZDZOX-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.29
Rot. Bonds5

About 6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide

6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 51074134) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID51074134
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCCCn1ccnc1)C1COc2ccc(Cl)cc2C1
InChIInChI=1S/C16H18ClN3O2/c17-14-2-3-15-12(9-14)8-13(10-22-15)16(21)19-4-1-6-20-7-5-18-11-20/h2-3,5,7,9,11,13H,1,4,6,8,10H2,(H,19,21)
InChIKeyMYIWMQDSXZDZOX-UHFFFAOYSA-N
XLogP2.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94183027
(2R)-5-chloro-N-(2-imidazol-1-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94017066
(3S)-6-chloro-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 40669699
N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 119547491
6-chloro-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55721577
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 71984676
N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 119547490
(3S)-6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 94122493
6-chloro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 46616259
6-chloro-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 17461192
(4S)-3-(3-aminopropyl)-N-(3-imidazol-1-ylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851472
(3R)-6-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 51940426

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of 6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 51074134) is 6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide is O=C(NCCCn1ccnc1)C1COc2ccc(Cl)cc2C1.
What is the InChIKey of 6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is MYIWMQDSXZDZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c17-14-2-3-15-12(9-14)8-13(10-22-15)16(21)19-4-1-6-20-7-5-18-11-20/h2-3,5,7,9,11,13H,1,4,6,8,10H2,(H,19,21).
What are the key properties of 6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 319.79 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 51074134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).