N-[4-[[2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]phenyl]-methylcarbamoyl]phenyl]-2-phenylbenzamide;hydrochloride

C37H42ClN5O3 — CID 139916861

IUPACN-[4-[[2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]phenyl]-methylcarbamoyl]phenyl]-2-phenylbenzamide;hydrochloride
SMILESCCN(CC)CC(=O)N1CCN(c2ccccc2N(C)C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C37H41N5O3.ClH/c1-4-40(5-2)27-35(43)42-25-23-41(24-26-42)34-18-12-11-17-33(34)39(3)37(45)29-19-21-30(22-20-29)38-36(44)32-16-10-9-15-31(32)28-13-7-6-8-14-28;/h6-22H,4-5,23-27H2,1-3H3,(H,38,44);1H
InChIKeyFSEUYPZMOZFMJX-UHFFFAOYSA-N
MW640.23 g/mol
LogP6.29
Rot. Bonds10

About N-[4-[[2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]phenyl]-methylcarbamoyl]phenyl]-2-phenylbenzamide;hydrochloride

N-[4-[[2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]phenyl]-methylcarbamoyl]phenyl]-2-phenylbenzamide;hydrochloride (PubChem CID 139916861) has the molecular formula C37H42ClN5O3 and a molecular weight of 640.23 g/mol. Its IUPAC name is N-[4-[[2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]phenyl]-methylcarbamoyl]phenyl]-2-phenylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]phenyl]-methylcarbamoyl]phenyl]-2-phenylbenzamide;hydrochloride
PubChem CID139916861
Molecular FormulaC37H42ClN5O3
Molecular Weight640.23 g/mol
Exact Mass639.30
IUPAC NameN-[4-[[2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]phenyl]-methylcarbamoyl]phenyl]-2-phenylbenzamide;hydrochloride
SMILESCCN(CC)CC(=O)N1CCN(c2ccccc2N(C)C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C37H41N5O3.ClH/c1-4-40(5-2)27-35(43)42-25-23-41(24-26-42)34-18-12-11-17-33(34)39(3)37(45)29-19-21-30(22-20-29)38-36(44)32-16-10-9-15-31(32)28-13-7-6-8-14-28;/h6-22H,4-5,23-27H2,1-3H3,(H,38,44);1H
InChIKeyFSEUYPZMOZFMJX-UHFFFAOYSA-N
XLogP6.29
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.23
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]phenyl]-methylcarbamoyl]phenyl]-2-phenylbenzamide;hydrochloride?
The IUPAC name of N-[4-[[2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]phenyl]-methylcarbamoyl]phenyl]-2-phenylbenzamide;hydrochloride (CID 139916861) is N-[4-[[2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]phenyl]-methylcarbamoyl]phenyl]-2-phenylbenzamide;hydrochloride.
What is the SMILES notation for N-[4-[[2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]phenyl]-methylcarbamoyl]phenyl]-2-phenylbenzamide;hydrochloride?
The canonical SMILES for N-[4-[[2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]phenyl]-methylcarbamoyl]phenyl]-2-phenylbenzamide;hydrochloride is CCN(CC)CC(=O)N1CCN(c2ccccc2N(C)C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CC1.Cl.
What is the InChIKey of N-[4-[[2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]phenyl]-methylcarbamoyl]phenyl]-2-phenylbenzamide;hydrochloride?
The InChIKey is FSEUYPZMOZFMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O3.ClH/c1-4-40(5-2)27-35(43)42-25-23-41(24-26-42)34-18-12-11-17-33(34)39(3)37(45)29-19-21-30(22-20-29)38-36(44)32-16-10-9-15-31(32)28-13-7-6-8-14-28;/h6-22H,4-5,23-27H2,1-3H3,(H,38,44);1H.
What are the key properties of N-[4-[[2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]phenyl]-methylcarbamoyl]phenyl]-2-phenylbenzamide;hydrochloride?
N-[4-[[2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]phenyl]-methylcarbamoyl]phenyl]-2-phenylbenzamide;hydrochloride has a molecular weight of 640.23 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]phenyl]-methylcarbamoyl]phenyl]-2-phenylbenzamide;hydrochloride is sourced from PubChem (CID 139916861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).