N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide

C25H30N4O3 — CID 51628649

IUPACN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESCN1CCN([C@@H](CNC(=O)c2cc3ccccc3oc2=O)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C25H30N4O3/c1-27(2)20-10-8-18(9-11-20)22(29-14-12-28(3)13-15-29)17-26-24(30)21-16-19-6-4-5-7-23(19)32-25(21)31/h4-11,16,22H,12-15,17H2,1-3H3,(H,26,30)/t22-/m0/s1
InChIKeySEGJWZKNURQOTB-QFIPXVFZSA-N
MW434.54 g/mol
LogP2.58
Rot. Bonds6

About N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 51628649) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID51628649
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESCN1CCN([C@@H](CNC(=O)c2cc3ccccc3oc2=O)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C25H30N4O3/c1-27(2)20-10-8-18(9-11-20)22(29-14-12-28(3)13-15-29)17-26-24(30)21-16-19-6-4-5-7-23(19)32-25(21)31/h4-11,16,22H,12-15,17H2,1-3H3,(H,26,30)/t22-/m0/s1
InChIKeySEGJWZKNURQOTB-QFIPXVFZSA-N
XLogP2.58
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 20962582
2-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)chromene-3-carboxamide
CID 24624978
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 40849817
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide
CID 7497127
5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 43956712
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 18564930
N-[(2R)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 26835109
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-1-carboxamide
CID 7496456
3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 51629701
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 42910719
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-methylpropanamide
CID 7497230
N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N-ethyloxamide
CID 18583687

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide (CID 51628649) is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide is CN1CCN([C@@H](CNC(=O)c2cc3ccccc3oc2=O)c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is SEGJWZKNURQOTB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-27(2)20-10-8-18(9-11-20)22(29-14-12-28(3)13-15-29)17-26-24(30)21-16-19-6-4-5-7-23(19)32-25(21)31/h4-11,16,22H,12-15,17H2,1-3H3,(H,26,30)/t22-/m0/s1.
What are the key properties of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide?
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 51628649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).