N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

C28H35N3O4 — CID 55839692

IUPACN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)CCc3c(C)c4ccc(OC)cc4oc3=O)cc2)CC1
InChIInChI=1S/C28H35N3O4/c1-4-30-13-15-31(16-14-30)19-22-7-5-21(6-8-22)18-29-27(32)12-11-25-20(2)24-10-9-23(34-3)17-26(24)35-28(25)33/h5-10,17H,4,11-16,18-19H2,1-3H3,(H,29,32)
InChIKeySTLZAOOWCQQDJN-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.50
Rot. Bonds9

About N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (PubChem CID 55839692) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.

Molecular Properties

Compound NameN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
PubChem CID55839692
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC NameN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)CCc3c(C)c4ccc(OC)cc4oc3=O)cc2)CC1
InChIInChI=1S/C28H35N3O4/c1-4-30-13-15-31(16-14-30)19-22-7-5-21(6-8-22)18-29-27(32)12-11-25-20(2)24-10-9-23(34-3)17-26(24)35-28(25)33/h5-10,17H,4,11-16,18-19H2,1-3H3,(H,29,32)
InChIKeySTLZAOOWCQQDJN-UHFFFAOYSA-N
XLogP3.50
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]methyl]benzoate
CID 18131820
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3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
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3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119445603
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
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3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
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N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 55898150
7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
N-[3-(dimethylamino)propyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 4965116
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
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N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The IUPAC name of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide (CID 55839692) is N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide.
What is the SMILES notation for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The canonical SMILES for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is CCN1CCN(Cc2ccc(CNC(=O)CCc3c(C)c4ccc(OC)cc4oc3=O)cc2)CC1.
What is the InChIKey of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
The InChIKey is STLZAOOWCQQDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-4-30-13-15-31(16-14-30)19-22-7-5-21(6-8-22)18-29-27(32)12-11-25-20(2)24-10-9-23(34-3)17-26(24)35-28(25)33/h5-10,17H,4,11-16,18-19H2,1-3H3,(H,29,32).
What are the key properties of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide?
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide has a molecular weight of 477.61 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide is sourced from PubChem (CID 55839692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).