ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate

C18H24N2O3 — CID 110808962

IUPACethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C18H24N2O3/c1-2-23-18(22)20-10-4-9-19(11-12-20)17(21)16-8-7-14-5-3-6-15(14)13-16/h7-8,13H,2-6,9-12H2,1H3
InChIKeyNMBPDCBVTLVACZ-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.48
Rot. Bonds2

About ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate

ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 110808962) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID110808962
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nameethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C18H24N2O3/c1-2-23-18(22)20-10-4-9-19(11-12-20)17(21)16-8-7-14-5-3-6-15(14)13-16/h7-8,13H,2-6,9-12H2,1H3
InChIKeyNMBPDCBVTLVACZ-UHFFFAOYSA-N
XLogP2.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808701
ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809068
2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810059
[4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38461269
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110798584
ethyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799238
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
ethyl 4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809000
[4-(2-aminoethyl)piperazin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 43251620
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate (CID 110808962) is ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is NMBPDCBVTLVACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-2-23-18(22)20-10-4-9-19(11-12-20)17(21)16-8-7-14-5-3-6-15(14)13-16/h7-8,13H,2-6,9-12H2,1H3.
What are the key properties of ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).