1-[N'-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]carbamimidoyl]-2-propan-2-ylguanidine;hydrochloride

C17H26ClN7O — CID 54611977

IUPAC1-[N'-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]carbamimidoyl]-2-propan-2-ylguanidine;hydrochloride
SMILESCOc1cc(NCC/N=C(\N)N/C(N)=N/C(C)C)c2ncccc2c1.Cl
InChIInChI=1S/C17H25N7O.ClH/c1-11(2)23-17(19)24-16(18)22-8-7-20-14-10-13(25-3)9-12-5-4-6-21-15(12)14;/h4-6,9-11,20H,7-8H2,1-3H3,(H5,18,19,22,23,24);1H
InChIKeyIIBDTHHSRQRWAP-UHFFFAOYSA-N
MW379.90 g/mol
LogP1.70
Rot. Bonds6

About 1-[N'-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]carbamimidoyl]-2-propan-2-ylguanidine;hydrochloride

1-[N'-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]carbamimidoyl]-2-propan-2-ylguanidine;hydrochloride (PubChem CID 54611977) has the molecular formula C17H26ClN7O and a molecular weight of 379.90 g/mol. Its IUPAC name is 1-[N'-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]carbamimidoyl]-2-propan-2-ylguanidine;hydrochloride.

Molecular Properties

Compound Name1-[N'-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]carbamimidoyl]-2-propan-2-ylguanidine;hydrochloride
PubChem CID54611977
Molecular FormulaC17H26ClN7O
Molecular Weight379.90 g/mol
Exact Mass379.19
IUPAC Name1-[N'-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]carbamimidoyl]-2-propan-2-ylguanidine;hydrochloride
SMILESCOc1cc(NCC/N=C(\N)N/C(N)=N/C(C)C)c2ncccc2c1.Cl
InChIInChI=1S/C17H25N7O.ClH/c1-11(2)23-17(19)24-16(18)22-8-7-20-14-10-13(25-3)9-12-5-4-6-21-15(12)14;/h4-6,9-11,20H,7-8H2,1-3H3,(H5,18,19,22,23,24);1H
InChIKeyIIBDTHHSRQRWAP-UHFFFAOYSA-N
XLogP1.70
TPSA122.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.90
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]guanidine
CID 504257
dihydroxy(oxo)azanium;2-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]guanidine
CID 6332174
2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]guanidine
CID 5160911
dihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine
CID 6331885
1-(diaminomethylidene)-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-propan-2-ylguanidine
CID 76852179
N'-butan-2-yl-N'-ethyl-N-(6-methoxyquinolin-8-yl)ethane-1,2-diamine;dihydrochloride
CID 131882377
N'-ethyl-N-(6-methoxyquinolin-8-yl)-N'-(2-methylpropyl)ethane-1,2-diamine;hydrochloride
CID 54605470
N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride
CID 90664753
N',N'-dibutyl-N-(6-methoxyquinolin-8-yl)ethane-1,2-diamine
CID 44568394
N'-ethyl-N-(6-methoxyquinolin-8-yl)-N'-phenylethane-1,2-diamine;hydrochloride
CID 54603031
6-methoxy-N-(pyridin-2-ylmethyl)quinolin-8-amine
CID 11708748
1,1,4-trideuterio-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
CID 53340987

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]carbamimidoyl]-2-propan-2-ylguanidine;hydrochloride?
The IUPAC name of 1-[N'-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]carbamimidoyl]-2-propan-2-ylguanidine;hydrochloride (CID 54611977) is 1-[N'-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]carbamimidoyl]-2-propan-2-ylguanidine;hydrochloride.
What is the SMILES notation for 1-[N'-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]carbamimidoyl]-2-propan-2-ylguanidine;hydrochloride?
The canonical SMILES for 1-[N'-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]carbamimidoyl]-2-propan-2-ylguanidine;hydrochloride is COc1cc(NCC/N=C(\N)N/C(N)=N/C(C)C)c2ncccc2c1.Cl.
What is the InChIKey of 1-[N'-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]carbamimidoyl]-2-propan-2-ylguanidine;hydrochloride?
The InChIKey is IIBDTHHSRQRWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O.ClH/c1-11(2)23-17(19)24-16(18)22-8-7-20-14-10-13(25-3)9-12-5-4-6-21-15(12)14;/h4-6,9-11,20H,7-8H2,1-3H3,(H5,18,19,22,23,24);1H.
What are the key properties of 1-[N'-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]carbamimidoyl]-2-propan-2-ylguanidine;hydrochloride?
1-[N'-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]carbamimidoyl]-2-propan-2-ylguanidine;hydrochloride has a molecular weight of 379.90 g/mol, XLogP of 1.70, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]carbamimidoyl]-2-propan-2-ylguanidine;hydrochloride is sourced from PubChem (CID 54611977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).