1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine

C20H29ClN4O — CID 111639810

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCC1CN2CCCC2CO1)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H29ClN4O/c1-22-19(23-11-18-12-25-9-3-6-17(25)13-26-18)24-14-20(7-8-20)15-4-2-5-16(21)10-15/h2,4-5,10,17-18H,3,6-9,11-14H2,1H3,(H2,22,23,24)
InChIKeyDCLSQUZJCKTCDN-UHFFFAOYSA-N
MW376.93 g/mol
LogP2.40
Rot. Bonds5

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine (PubChem CID 111639810) has the molecular formula C20H29ClN4O and a molecular weight of 376.93 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine
PubChem CID111639810
Molecular FormulaC20H29ClN4O
Molecular Weight376.93 g/mol
Exact Mass376.20
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine
SMILESC/N=C(/NCC1CN2CCCC2CO1)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H29ClN4O/c1-22-19(23-11-18-12-25-9-3-6-17(25)13-26-18)24-14-20(7-8-20)15-4-2-5-16(21)10-15/h2,4-5,10,17-18H,3,6-9,11-14H2,1H3,(H2,22,23,24)
InChIKeyDCLSQUZJCKTCDN-UHFFFAOYSA-N
XLogP2.40
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852897
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557516
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111187015
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292725
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111395509
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-cyclopentyl-2-methylguanidine
CID 111771280
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659085
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894016
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 111639998
1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 95598163
1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 98763605
1-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 95598164

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine (CID 111639810) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine is C/N=C(/NCC1CN2CCCC2CO1)NCC1(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The InChIKey is DCLSQUZJCKTCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O/c1-22-19(23-11-18-12-25-9-3-6-17(25)13-26-18)24-14-20(7-8-20)15-4-2-5-16(21)10-15/h2,4-5,10,17-18H,3,6-9,11-14H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine has a molecular weight of 376.93 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111639810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).