1-(3-acetylphenyl)-3-[(4R)-8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]urea

C20H22N2O4 — CID 52858798

IUPAC1-(3-acetylphenyl)-3-[(4R)-8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]urea
SMILESCOc1cc(C)cc2c1OCC[C@H]2NC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C20H22N2O4/c1-12-9-16-17(7-8-26-19(16)18(10-12)25-3)22-20(24)21-15-6-4-5-14(11-15)13(2)23/h4-6,9-11,17H,7-8H2,1-3H3,(H2,21,22,24)/t17-/m1/s1
InChIKeyPMQIFAAIXAKEGP-QGZVFWFLSA-N
MW354.41 g/mol
LogP3.85
Rot. Bonds4

About 1-(3-acetylphenyl)-3-[(4R)-8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]urea

1-(3-acetylphenyl)-3-[(4R)-8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]urea (PubChem CID 52858798) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[(4R)-8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[(4R)-8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]urea
PubChem CID52858798
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name1-(3-acetylphenyl)-3-[(4R)-8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]urea
SMILESCOc1cc(C)cc2c1OCC[C@H]2NC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C20H22N2O4/c1-12-9-16-17(7-8-26-19(16)18(10-12)25-3)22-20(24)21-15-6-4-5-14(11-15)13(2)23/h4-6,9-11,17H,7-8H2,1-3H3,(H2,21,22,24)/t17-/m1/s1
InChIKeyPMQIFAAIXAKEGP-QGZVFWFLSA-N
XLogP3.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclobutyl-N-(8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
CID 102559083
methyl N-[3-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]phenyl]carbamate
CID 94152568
1-(3-acetylphenyl)-3-cyclopropylurea
CID 47032116
1-(3-aminophenyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 62367144
1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-fluorophenyl)urea
CID 110866586
1-(3-acetylphenyl)-3-(2,2,3,3-tetramethylcyclopropyl)urea
CID 79357454
1-(3-acetylphenyl)-3-(2,4,6-trimethylphenyl)urea
CID 108991665
1-(3-acetylphenyl)-3-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)urea
CID 22580936
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17397287
1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
CID 2206703
N-[8-(1-hydroxy-2-methoxyethyl)-6-methyl-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 82175095
1-(3-acetylphenyl)-3-(2,2-dimethylcyclopentyl)urea
CID 79832263

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[(4R)-8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[(4R)-8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]urea (CID 52858798) is 1-(3-acetylphenyl)-3-[(4R)-8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[(4R)-8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[(4R)-8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]urea is COc1cc(C)cc2c1OCC[C@H]2NC(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[(4R)-8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]urea?
The InChIKey is PMQIFAAIXAKEGP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12-9-16-17(7-8-26-19(16)18(10-12)25-3)22-20(24)21-15-6-4-5-14(11-15)13(2)23/h4-6,9-11,17H,7-8H2,1-3H3,(H2,21,22,24)/t17-/m1/s1.
What are the key properties of 1-(3-acetylphenyl)-3-[(4R)-8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]urea?
1-(3-acetylphenyl)-3-[(4R)-8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]urea has a molecular weight of 354.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[(4R)-8-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]urea is sourced from PubChem (CID 52858798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).