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

C30H32N6O4 — CID 70654558

IUPAC4-(2-morpholin-4-ylethoxy)-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide
SMILESO=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)n[nH]2)cc1)Nc1ccccc1
InChIInChI=1S/C30H32N6O4/c37-29(24-10-12-26(13-11-24)40-19-16-36-14-17-39-18-15-36)33-28-20-27(34-35-28)23-8-6-22(7-9-23)21-31-30(38)32-25-4-2-1-3-5-25/h1-13,20H,14-19,21H2,(H2,31,32,38)(H2,33,34,35,37)
InChIKeyKABXDGRHTDMABC-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.36
Rot. Bonds10

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

4-(2-morpholin-4-ylethoxy)-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide (PubChem CID 70654558) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 4-(2-morpholin-4-ylethoxy)-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(2-morpholin-4-ylethoxy)-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide
PubChem CID70654558
Molecular FormulaC30H32N6O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC Name4-(2-morpholin-4-ylethoxy)-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide
SMILESO=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)n[nH]2)cc1)Nc1ccccc1
InChIInChI=1S/C30H32N6O4/c37-29(24-10-12-26(13-11-24)40-19-16-36-14-17-39-18-15-36)33-28-20-27(34-35-28)23-8-6-22(7-9-23)21-31-30(38)32-25-4-2-1-3-5-25/h1-13,20H,14-19,21H2,(H2,31,32,38)(H2,33,34,35,37)
InChIKeyKABXDGRHTDMABC-UHFFFAOYSA-N
XLogP4.36
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-morpholin-4-ylethoxy)-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide?
The IUPAC name of 4-(2-morpholin-4-ylethoxy)-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide (CID 70654558) is 4-(2-morpholin-4-ylethoxy)-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(2-morpholin-4-ylethoxy)-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for 4-(2-morpholin-4-ylethoxy)-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide is O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)n[nH]2)cc1)Nc1ccccc1.
What is the InChIKey of 4-(2-morpholin-4-ylethoxy)-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide?
The InChIKey is KABXDGRHTDMABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c37-29(24-10-12-26(13-11-24)40-19-16-36-14-17-39-18-15-36)33-28-20-27(34-35-28)23-8-6-22(7-9-23)21-31-30(38)32-25-4-2-1-3-5-25/h1-13,20H,14-19,21H2,(H2,31,32,38)(H2,33,34,35,37).
What are the key properties of 4-(2-morpholin-4-ylethoxy)-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide?
4-(2-morpholin-4-ylethoxy)-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide has a molecular weight of 540.62 g/mol, XLogP of 4.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-ylethoxy)-N-[5-[4-[(phenylcarbamoylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 70654558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).