1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine

C24H30N4O2 — CID 111577211

IUPAC1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine
SMILESC/N=C(/NCC(=O)N1CCCc2ccccc21)NCc1ccccc1OCC1CC1
InChIInChI=1S/C24H30N4O2/c1-25-24(26-15-20-8-3-5-11-22(20)30-17-18-12-13-18)27-16-23(29)28-14-6-9-19-7-2-4-10-21(19)28/h2-5,7-8,10-11,18H,6,9,12-17H2,1H3,(H2,25,26,27)
InChIKeyQNJDTIFTCOLPNP-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.12
Rot. Bonds7

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine (PubChem CID 111577211) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine
PubChem CID111577211
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine
SMILESC/N=C(/NCC(=O)N1CCCc2ccccc21)NCc1ccccc1OCC1CC1
InChIInChI=1S/C24H30N4O2/c1-25-24(26-15-20-8-3-5-11-22(20)30-17-18-12-13-18)27-16-23(29)28-14-6-9-19-7-2-4-10-21(19)28/h2-5,7-8,10-11,18H,6,9,12-17H2,1H3,(H2,25,26,27)
InChIKeyQNJDTIFTCOLPNP-UHFFFAOYSA-N
XLogP3.12
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.12
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-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339533
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243413
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376786
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183033
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111534353
2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111576801
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387128
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111577143
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876608
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441773
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412990

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine (CID 111577211) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine is C/N=C(/NCC(=O)N1CCCc2ccccc21)NCc1ccccc1OCC1CC1.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine?
The InChIKey is QNJDTIFTCOLPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-25-24(26-15-20-8-3-5-11-22(20)30-17-18-12-13-18)27-16-23(29)28-14-6-9-19-7-2-4-10-21(19)28/h2-5,7-8,10-11,18H,6,9,12-17H2,1H3,(H2,25,26,27).
What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine?
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine has a molecular weight of 406.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine is sourced from PubChem (CID 111577211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).