N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide

C18H18ClNO3 — CID 111451003

IUPACN-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCC(O)c1ccccc1Cl)C1COc2ccccc2C1
InChIInChI=1S/C18H18ClNO3/c19-15-7-3-2-6-14(15)16(21)10-20-18(22)13-9-12-5-1-4-8-17(12)23-11-13/h1-8,13,16,21H,9-11H2,(H,20,22)
InChIKeyPMFCMELKTNHJLY-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.74
Rot. Bonds4

About N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide

N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 111451003) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID111451003
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC NameN-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCC(O)c1ccccc1Cl)C1COc2ccccc2C1
InChIInChI=1S/C18H18ClNO3/c19-15-7-3-2-6-14(15)16(21)10-20-18(22)13-9-12-5-1-4-8-17(12)23-11-13/h1-8,13,16,21H,9-11H2,(H,20,22)
InChIKeyPMFCMELKTNHJLY-UHFFFAOYSA-N
XLogP2.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 134044830
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid
CID 81064741
N-(2-bromo-3-ethylpentyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106288162
N-[(2R)-2-(ethylamino)propyl]-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 120651056
N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106843420
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 175826677
(3S)-N-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9244994
N-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 113274555
N-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 63284588
(3R)-N-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 125150718

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 111451003) is N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide is O=C(NCC(O)c1ccccc1Cl)C1COc2ccccc2C1.
What is the InChIKey of N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is PMFCMELKTNHJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-15-7-3-2-6-14(15)16(21)10-20-18(22)13-9-12-5-1-4-8-17(12)23-11-13/h1-8,13,16,21H,9-11H2,(H,20,22).
What are the key properties of N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 331.80 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 111451003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).