N-[4-(diethylamino)phenyl]-2-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide

C25H35N5O3 — CID 20970559

IUPACN-[4-(diethylamino)phenyl]-2-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C25H35N5O3/c1-4-30(5-2)22-10-6-20(7-11-22)26-24(31)18-28-14-16-29(17-15-28)19-25(32)27-21-8-12-23(33-3)13-9-21/h6-13H,4-5,14-19H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyTXGSMJJWQSYKPK-UHFFFAOYSA-N
MW453.59 g/mol
LogP2.74
Rot. Bonds10

About N-[4-(diethylamino)phenyl]-2-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide

N-[4-(diethylamino)phenyl]-2-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide (PubChem CID 20970559) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-2-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
PubChem CID20970559
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC NameN-[4-(diethylamino)phenyl]-2-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C25H35N5O3/c1-4-30(5-2)22-10-6-20(7-11-22)26-24(31)18-28-14-16-29(17-15-28)19-25(32)27-21-8-12-23(33-3)13-9-21/h6-13H,4-5,14-19H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyTXGSMJJWQSYKPK-UHFFFAOYSA-N
XLogP2.74
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methoxyphenyl)piperazine
CID 269722
Samelisant
CID 60151477
1-Piperidinecarboxamide, N-(4-methoxyphenyl)-
CID 200753
Phenyl (4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)carbamate
CID 1317528
(4-Methoxyphenyl)-[2-(p-anisidino)ethyl]amine
CID 1809552
Propetamide
CID 68937
Acetamide, N-(4-(3-(4-(2-methoxyphenyl)-1-piperazinyl)propoxy)phenyl)-
CID 55421
1-(4-Phenoxyphenyl)piperazine
CID 3017356
1-[4-(4-Iodophenoxy)phenyl]piperazine
CID 16039611
Ucm 765
CID 24749950
1-(4-(4-Methoxyphenyl)piperazin-1-yl)ethanone
CID 831828
2-(4-methylpiperazino)-N-(2-phenoxyphenyl)acetamide
CID 2813152

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-2-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-2-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide (CID 20970559) is N-[4-(diethylamino)phenyl]-2-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-2-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-2-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide is CCN(CC)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-2-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide?
The InChIKey is TXGSMJJWQSYKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-4-30(5-2)22-10-6-20(7-11-22)26-24(31)18-28-14-16-29(17-15-28)19-25(32)27-21-8-12-23(33-3)13-9-21/h6-13H,4-5,14-19H2,1-3H3,(H,26,31)(H,27,32).
What are the key properties of N-[4-(diethylamino)phenyl]-2-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide?
N-[4-(diethylamino)phenyl]-2-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide has a molecular weight of 453.59 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-2-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 20970559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).