(3R)-N-[(2,5-dimethoxyphenyl)methyl]-6-(phenylcarbamoylamino)-3,4-dihydro-2H-chromene-3-carboxamide

C26H27N3O5 — CID 92880598

IUPAC(3R)-N-[(2,5-dimethoxyphenyl)methyl]-6-(phenylcarbamoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)[C@H]2COc3ccc(NC(=O)Nc4ccccc4)cc3C2)c1
InChIInChI=1S/C26H27N3O5/c1-32-22-9-11-23(33-2)18(14-22)15-27-25(30)19-12-17-13-21(8-10-24(17)34-16-19)29-26(31)28-20-6-4-3-5-7-20/h3-11,13-14,19H,12,15-16H2,1-2H3,(H,27,30)(H2,28,29,31)/t19-/m1/s1
InChIKeyCZNDLLBCVPYJTN-LJQANCHMSA-N
MW461.52 g/mol
LogP4.22
Rot. Bonds7

About (3R)-N-[(2,5-dimethoxyphenyl)methyl]-6-(phenylcarbamoylamino)-3,4-dihydro-2H-chromene-3-carboxamide

(3R)-N-[(2,5-dimethoxyphenyl)methyl]-6-(phenylcarbamoylamino)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 92880598) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is (3R)-N-[(2,5-dimethoxyphenyl)methyl]-6-(phenylcarbamoylamino)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2,5-dimethoxyphenyl)methyl]-6-(phenylcarbamoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID92880598
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name(3R)-N-[(2,5-dimethoxyphenyl)methyl]-6-(phenylcarbamoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)[C@H]2COc3ccc(NC(=O)Nc4ccccc4)cc3C2)c1
InChIInChI=1S/C26H27N3O5/c1-32-22-9-11-23(33-2)18(14-22)15-27-25(30)19-12-17-13-21(8-10-24(17)34-16-19)29-26(31)28-20-6-4-3-5-7-20/h3-11,13-14,19H,12,15-16H2,1-2H3,(H,27,30)(H2,28,29,31)/t19-/m1/s1
InChIKeyCZNDLLBCVPYJTN-LJQANCHMSA-N
XLogP4.22
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 92713329
N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 70743872
N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578299
N-[(2,5-dimethoxyphenyl)methyl]-4-(phenylcarbamoylamino)benzamide
CID 33104762
6-methoxy-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578255
3-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]propanoic acid
CID 119350891
6-methoxy-N-propyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578230
(3S)-N-(3-methoxyphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 40840529
(3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091285
(3R)-6-methoxy-N-[(1-phenyltetrazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 99978340
6-methoxy-N-[(1-phenyltetrazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 86285836
(3S)-6-[(4-methoxybenzoyl)amino]-N-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091455

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2,5-dimethoxyphenyl)methyl]-6-(phenylcarbamoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3R)-N-[(2,5-dimethoxyphenyl)methyl]-6-(phenylcarbamoylamino)-3,4-dihydro-2H-chromene-3-carboxamide (CID 92880598) is (3R)-N-[(2,5-dimethoxyphenyl)methyl]-6-(phenylcarbamoylamino)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2,5-dimethoxyphenyl)methyl]-6-(phenylcarbamoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3R)-N-[(2,5-dimethoxyphenyl)methyl]-6-(phenylcarbamoylamino)-3,4-dihydro-2H-chromene-3-carboxamide is COc1ccc(OC)c(CNC(=O)[C@H]2COc3ccc(NC(=O)Nc4ccccc4)cc3C2)c1.
What is the InChIKey of (3R)-N-[(2,5-dimethoxyphenyl)methyl]-6-(phenylcarbamoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is CZNDLLBCVPYJTN-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-32-22-9-11-23(33-2)18(14-22)15-27-25(30)19-12-17-13-21(8-10-24(17)34-16-19)29-26(31)28-20-6-4-3-5-7-20/h3-11,13-14,19H,12,15-16H2,1-2H3,(H,27,30)(H2,28,29,31)/t19-/m1/s1.
What are the key properties of (3R)-N-[(2,5-dimethoxyphenyl)methyl]-6-(phenylcarbamoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-6-(phenylcarbamoylamino)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2,5-dimethoxyphenyl)methyl]-6-(phenylcarbamoylamino)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 92880598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).