N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-4-[(4-phenoxyphenyl)carbamoylamino]benzamide

C28H32N4O4 — CID 10480652

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-4-[(4-phenoxyphenyl)carbamoylamino]benzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC
InChIInChI=1S/C28H32N4O4/c1-3-32-17-7-8-22(32)19-29-27(33)25-16-13-21(18-26(25)35-2)31-28(34)30-20-11-14-24(15-12-20)36-23-9-5-4-6-10-23/h4-6,9-16,18,22H,3,7-8,17,19H2,1-2H3,(H,29,33)(H2,30,31,34)
InChIKeyPDQMROYIXJRXGV-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.35
Rot. Bonds9

About N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-4-[(4-phenoxyphenyl)carbamoylamino]benzamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-4-[(4-phenoxyphenyl)carbamoylamino]benzamide (PubChem CID 10480652) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-4-[(4-phenoxyphenyl)carbamoylamino]benzamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-4-[(4-phenoxyphenyl)carbamoylamino]benzamide
PubChem CID10480652
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-4-[(4-phenoxyphenyl)carbamoylamino]benzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC
InChIInChI=1S/C28H32N4O4/c1-3-32-17-7-8-22(32)19-29-27(33)25-16-13-21(18-26(25)35-2)31-28(34)30-20-11-14-24(15-12-20)36-23-9-5-4-6-10-23/h4-6,9-16,18,22H,3,7-8,17,19H2,1-2H3,(H,29,33)(H2,30,31,34)
InChIKeyPDQMROYIXJRXGV-UHFFFAOYSA-N
XLogP5.35
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-4-[(4-phenoxyphenyl)carbamoylamino]benzamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-4-[(4-phenoxyphenyl)carbamoylamino]benzamide (CID 10480652) is N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-4-[(4-phenoxyphenyl)carbamoylamino]benzamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-4-[(4-phenoxyphenyl)carbamoylamino]benzamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-4-[(4-phenoxyphenyl)carbamoylamino]benzamide is CCN1CCCC1CNC(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-4-[(4-phenoxyphenyl)carbamoylamino]benzamide?
The InChIKey is PDQMROYIXJRXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-3-32-17-7-8-22(32)19-29-27(33)25-16-13-21(18-26(25)35-2)31-28(34)30-20-11-14-24(15-12-20)36-23-9-5-4-6-10-23/h4-6,9-16,18,22H,3,7-8,17,19H2,1-2H3,(H,29,33)(H2,30,31,34).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-4-[(4-phenoxyphenyl)carbamoylamino]benzamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-4-[(4-phenoxyphenyl)carbamoylamino]benzamide has a molecular weight of 488.59 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-4-[(4-phenoxyphenyl)carbamoylamino]benzamide is sourced from PubChem (CID 10480652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).