ethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate

C23H37N5O4 — CID 51129464

IUPACethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C23H37N5O4/c1-3-32-23(30)28-13-5-12-27(18-19-28)22(29)24-10-4-11-25-14-16-26(17-15-25)20-6-8-21(31-2)9-7-20/h6-9H,3-5,10-19H2,1-2H3,(H,24,29)
InChIKeyHXBAWSVDIOMFPO-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.08
Rot. Bonds7

About ethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate

ethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate (PubChem CID 51129464) has the molecular formula C23H37N5O4 and a molecular weight of 447.58 g/mol. Its IUPAC name is ethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate
PubChem CID51129464
Molecular FormulaC23H37N5O4
Molecular Weight447.58 g/mol
Exact Mass447.28
IUPAC Nameethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C23H37N5O4/c1-3-32-23(30)28-13-5-12-27(18-19-28)22(29)24-10-4-11-25-14-16-26(17-15-25)20-6-8-21(31-2)9-7-20/h6-9H,3-5,10-19H2,1-2H3,(H,24,29)
InChIKeyHXBAWSVDIOMFPO-UHFFFAOYSA-N
XLogP2.08
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N-methyloxamide
CID 42390380
N-[2-(4-ethoxyphenoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 22830514
N-butyl-4-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113103863
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-(4-methoxyphenyl)propanamide
CID 42224826
2-(2,6-dimethylphenoxy)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide
CID 31568257
N-butyl-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113103898
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,5-dimethylbenzamide
CID 42224706
N'-(3,5-dimethylphenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390295
3-(4-methoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 42224410
3,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 31568208
4-(4-chlorophenyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide
CID 11574139
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N'-(2-methylphenyl)oxamide
CID 42390414

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate (CID 51129464) is ethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)CC1.
What is the InChIKey of ethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is HXBAWSVDIOMFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O4/c1-3-32-23(30)28-13-5-12-27(18-19-28)22(29)24-10-4-11-25-14-16-26(17-15-25)20-6-8-21(31-2)9-7-20/h6-9H,3-5,10-19H2,1-2H3,(H,24,29).
What are the key properties of ethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate?
ethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 51129464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).