N-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide

C24H29N5O3 — CID 58310681

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCN(C)CCN(C)Oc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1
InChIInChI=1S/C24H29N5O3/c1-28(2)10-11-29(3)32-23-13-17(20-14-25-26-15-20)8-9-21(23)27-24(30)19-12-18-6-4-5-7-22(18)31-16-19/h4-9,13-15,19H,10-12,16H2,1-3H3,(H,25,26)(H,27,30)
InChIKeyFOQCUXLWENAIFZ-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.05
Rot. Bonds8

About N-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide

N-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 58310681) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID58310681
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCN(C)CCN(C)Oc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1
InChIInChI=1S/C24H29N5O3/c1-28(2)10-11-29(3)32-23-13-17(20-14-25-26-15-20)8-9-21(23)27-24(30)19-12-18-6-4-5-7-22(18)31-16-19/h4-9,13-15,19H,10-12,16H2,1-3H3,(H,25,26)(H,27,30)
InChIKeyFOQCUXLWENAIFZ-UHFFFAOYSA-N
XLogP3.05
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 58310681) is N-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is CN(C)CCN(C)Oc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2C1.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is FOQCUXLWENAIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-28(2)10-11-29(3)32-23-13-17(20-14-25-26-15-20)8-9-21(23)27-24(30)19-12-18-6-4-5-7-22(18)31-16-19/h4-9,13-15,19H,10-12,16H2,1-3H3,(H,25,26)(H,27,30).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]oxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 58310681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).