benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate

C23H29N3O3 — CID 69365153

IUPACbenzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
SMILESCN(C)C(=O)Cc1ccc(N2CCCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-24(2)22(27)17-19-9-11-21(12-10-19)25-13-6-14-26(16-15-25)23(28)29-18-20-7-4-3-5-8-20/h3-5,7-12H,6,13-18H2,1-2H3
InChIKeyPDZWDDRCJUSKSE-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.17
Rot. Bonds5

About benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate

benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate (PubChem CID 69365153) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
PubChem CID69365153
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namebenzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
SMILESCN(C)C(=O)Cc1ccc(N2CCCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3O3/c1-24(2)22(27)17-19-9-11-21(12-10-19)25-13-6-14-26(16-15-25)23(28)29-18-20-7-4-3-5-8-20/h3-5,7-12H,6,13-18H2,1-2H3
InChIKeyPDZWDDRCJUSKSE-UHFFFAOYSA-N
XLogP3.17
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 153455090
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
CID 59419487
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid
CID 167730556
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate
CID 130451103
benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate
CID 176656702

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate (CID 69365153) is benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate is CN(C)C(=O)Cc1ccc(N2CCCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate?
The InChIKey is PDZWDDRCJUSKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-24(2)22(27)17-19-9-11-21(12-10-19)25-13-6-14-26(16-15-25)23(28)29-18-20-7-4-3-5-8-20/h3-5,7-12H,6,13-18H2,1-2H3.
What are the key properties of benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate?
benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 69365153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).