benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate

C27H29N3O4 — CID 59419487

IUPACbenzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(CC(=O)Nc2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C27H29N3O4/c1-33-25-13-7-21(8-14-25)19-26(31)28-23-9-11-24(12-10-23)29-15-17-30(18-16-29)27(32)34-20-22-5-3-2-4-6-22/h2-14H,15-20H2,1H3,(H,28,31)
InChIKeyHGSTXWJAFSWSHW-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.34
Rot. Bonds7

About benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate

benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 59419487) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
PubChem CID59419487
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Namebenzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(CC(=O)Nc2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C27H29N3O4/c1-33-25-13-7-21(8-14-25)19-26(31)28-23-9-11-24(12-10-23)29-15-17-30(18-16-29)27(32)34-20-22-5-3-2-4-6-22/h2-14H,15-20H2,1H3,(H,28,31)
InChIKeyHGSTXWJAFSWSHW-UHFFFAOYSA-N
XLogP4.34
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[2-amino-2-(2-chlorophenyl)acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 58258441
benzyl 4-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365770
2-(4-methoxyphenyl)-N-[4-[4-(4-methoxyquinoline-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 42768607
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 69365153
ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate
CID 42768638
N-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]pentanamide
CID 4558492
2-[4-(benzylamino)phenyl]-N-(4-methoxyphenyl)acetamide
CID 46045417
(2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
CID 89219554
2-chloro-N-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-2-phenylacetamide
CID 42768636
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 969221
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 1056059

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate (CID 59419487) is benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate is COc1ccc(CC(=O)Nc2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cc2)cc1.
What is the InChIKey of benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is HGSTXWJAFSWSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-33-25-13-7-21(8-14-25)19-26(31)28-23-9-11-24(12-10-23)29-15-17-30(18-16-29)27(32)34-20-22-5-3-2-4-6-22/h2-14H,15-20H2,1H3,(H,28,31).
What are the key properties of benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate?
benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59419487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).