3-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide

C30H31ClN6O4 — CID 70654916

IUPAC3-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide
SMILESO=C(NCc1ccc(-c2cc(C(=O)Nc3ccn[nH]3)ccc2OCCN2CCOCC2)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C30H31ClN6O4/c31-24-6-8-25(9-7-24)34-30(39)32-20-21-1-3-22(4-2-21)26-19-23(29(38)35-28-11-12-33-36-28)5-10-27(26)41-18-15-37-13-16-40-17-14-37/h1-12,19H,13-18,20H2,(H2,32,34,39)(H2,33,35,36,38)
InChIKeyNWHMDXYNJIKYLW-UHFFFAOYSA-N
MW575.07 g/mol
LogP5.02
Rot. Bonds10

About 3-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide

3-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide (PubChem CID 70654916) has the molecular formula C30H31ClN6O4 and a molecular weight of 575.07 g/mol. Its IUPAC name is 3-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide
PubChem CID70654916
Molecular FormulaC30H31ClN6O4
Molecular Weight575.07 g/mol
Exact Mass574.21
IUPAC Name3-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide
SMILESO=C(NCc1ccc(-c2cc(C(=O)Nc3ccn[nH]3)ccc2OCCN2CCOCC2)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C30H31ClN6O4/c31-24-6-8-25(9-7-24)34-30(39)32-20-21-1-3-22(4-2-21)26-19-23(29(38)35-28-11-12-33-36-28)5-10-27(26)41-18-15-37-13-16-40-17-14-37/h1-12,19H,13-18,20H2,(H2,32,34,39)(H2,33,35,36,38)
InChIKeyNWHMDXYNJIKYLW-UHFFFAOYSA-N
XLogP5.02
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of 3-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide (CID 70654916) is 3-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for 3-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for 3-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide is O=C(NCc1ccc(-c2cc(C(=O)Nc3ccn[nH]3)ccc2OCCN2CCOCC2)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide?
The InChIKey is NWHMDXYNJIKYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O4/c31-24-6-8-25(9-7-24)34-30(39)32-20-21-1-3-22(4-2-21)26-19-23(29(38)35-28-11-12-33-36-28)5-10-27(26)41-18-15-37-13-16-40-17-14-37/h1-12,19H,13-18,20H2,(H2,32,34,39)(H2,33,35,36,38).
What are the key properties of 3-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide?
3-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide has a molecular weight of 575.07 g/mol, XLogP of 5.02, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 70654916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).