2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C20H30N4O3 — CID 111147420

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCCCO2)NCCCN1CCCC1=O
InChIInChI=1S/C20H30N4O3/c1-2-21-20(22-9-4-11-24-10-3-6-19(24)25)23-15-16-7-8-17-18(14-16)27-13-5-12-26-17/h7-8,14H,2-6,9-13,15H2,1H3,(H2,21,22,23)
InChIKeyOZXSDMLEYQVLRO-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.92
Rot. Bonds7

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111147420) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
PubChem CID111147420
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCCCO2)NCCCN1CCCC1=O
InChIInChI=1S/C20H30N4O3/c1-2-21-20(22-9-4-11-24-10-3-6-19(24)25)23-15-16-7-8-17-18(14-16)27-13-5-12-26-17/h7-8,14H,2-6,9-13,15H2,1H3,(H2,21,22,23)
InChIKeyOZXSDMLEYQVLRO-UHFFFAOYSA-N
XLogP1.92
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147933
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146805
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111132096
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146863
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146883
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147883
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111827870
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348404
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146679
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147719
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147090

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111147420) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccc2c(c1)OCCCO2)NCCCN1CCCC1=O.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The InChIKey is OZXSDMLEYQVLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-2-21-20(22-9-4-11-24-10-3-6-19(24)25)23-15-16-7-8-17-18(14-16)27-13-5-12-26-17/h7-8,14H,2-6,9-13,15H2,1H3,(H2,21,22,23).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 374.49 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111147420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).