6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide

C25H33N3O3 — CID 86897008

IUPAC6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCOc1ccc2c(c1)CC(C(=O)NCc1ccc(CN3CCN(C)CC3)cc1)CO2
InChIInChI=1S/C25H33N3O3/c1-3-30-23-8-9-24-21(15-23)14-22(18-31-24)25(29)26-16-19-4-6-20(7-5-19)17-28-12-10-27(2)11-13-28/h4-9,15,22H,3,10-14,16-18H2,1-2H3,(H,26,29)
InChIKeyHPUWNOXKFRUXKS-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.70
Rot. Bonds7

About 6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide

6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 86897008) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID86897008
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCOc1ccc2c(c1)CC(C(=O)NCc1ccc(CN3CCN(C)CC3)cc1)CO2
InChIInChI=1S/C25H33N3O3/c1-3-30-23-8-9-24-21(15-23)14-22(18-31-24)25(29)26-16-19-4-6-20(7-5-19)17-28-12-10-27(2)11-13-28/h4-9,15,22H,3,10-14,16-18H2,1-2H3,(H,26,29)
InChIKeyHPUWNOXKFRUXKS-UHFFFAOYSA-N
XLogP2.70
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide with MolForge

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Related Compounds

N-[[4-(diethylcarbamoyl)phenyl]methyl]-6-ethoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 86896269
(3S)-N-[(4-ethoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 92713220
(3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 8545468
6-ethoxy-N-[2-(4-methylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 86962053
6-ethoxy-N-[2-(methylamino)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 120831058
N-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578299
(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 92713318
6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 86896382
N-[(4-ethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 46774662
6-chloro-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 17461192
(3R)-6-ethoxy-N-[(6R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95760026
N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43924546

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of 6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 86897008) is 6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for 6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide is CCOc1ccc2c(c1)CC(C(=O)NCc1ccc(CN3CCN(C)CC3)cc1)CO2.
What is the InChIKey of 6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is HPUWNOXKFRUXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-3-30-23-8-9-24-21(15-23)14-22(18-31-24)25(29)26-16-19-4-6-20(7-5-19)17-28-12-10-27(2)11-13-28/h4-9,15,22H,3,10-14,16-18H2,1-2H3,(H,26,29).
What are the key properties of 6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 86897008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).