1-(diaminomethylidene)-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-propan-2-ylguanidine

C20H31N7O — CID 76852179

IUPAC1-(diaminomethylidene)-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-propan-2-ylguanidine
SMILESCOc1cc(NCCCCC/N=C(\N=C(N)N)NC(C)C)c2ncccc2c1
InChIInChI=1S/C20H31N7O/c1-14(2)26-20(27-19(21)22)25-10-6-4-5-9-23-17-13-16(28-3)12-15-8-7-11-24-18(15)17/h7-8,11-14,23H,4-6,9-10H2,1-3H3,(H5,21,22,25,26,27)
InChIKeyZHVALJOVUUKLMF-UHFFFAOYSA-N
MW385.52 g/mol
LogP2.45
Rot. Bonds9

About 1-(diaminomethylidene)-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-propan-2-ylguanidine

1-(diaminomethylidene)-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-propan-2-ylguanidine (PubChem CID 76852179) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-propan-2-ylguanidine
PubChem CID76852179
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC Name1-(diaminomethylidene)-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-propan-2-ylguanidine
SMILESCOc1cc(NCCCCC/N=C(\N=C(N)N)NC(C)C)c2ncccc2c1
InChIInChI=1S/C20H31N7O/c1-14(2)26-20(27-19(21)22)25-10-6-4-5-9-23-17-13-16(28-3)12-15-8-7-11-24-18(15)17/h7-8,11-14,23H,4-6,9-10H2,1-3H3,(H5,21,22,25,26,27)
InChIKeyZHVALJOVUUKLMF-UHFFFAOYSA-N
XLogP2.45
TPSA122.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 52.45
H-Bond Donors ≤ 54
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-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]guanidine
CID 5160911
2-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]guanidine
CID 504257
dihydroxy(oxo)azanium;2-[3-[(6-methoxyquinolin-8-yl)amino]propyl]guanidine
CID 6331885
dihydroxy(oxo)azanium;2-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]guanidine
CID 6332174
1-[N'-[2-[(6-methoxyquinolin-8-yl)amino]ethyl]carbamimidoyl]-2-propan-2-ylguanidine;hydrochloride
CID 54611977
N',N'-dibutyl-N-(6-methoxyquinolin-8-yl)ethane-1,2-diamine
CID 44568394
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
(2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide
CID 10650183
6-methoxy-N-(pyridin-2-ylmethyl)quinolin-8-amine
CID 11708748
N'-[(4S)-4-[(6-methoxyquinolin-8-yl)amino]pentyl]-N,N-dimethylmethanimidamide
CID 97301861
2-amino-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
CID 14370815

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-propan-2-ylguanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-propan-2-ylguanidine (CID 76852179) is 1-(diaminomethylidene)-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-propan-2-ylguanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-propan-2-ylguanidine is COc1cc(NCCCCC/N=C(\N=C(N)N)NC(C)C)c2ncccc2c1.
What is the InChIKey of 1-(diaminomethylidene)-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-propan-2-ylguanidine?
The InChIKey is ZHVALJOVUUKLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O/c1-14(2)26-20(27-19(21)22)25-10-6-4-5-9-23-17-13-16(28-3)12-15-8-7-11-24-18(15)17/h7-8,11-14,23H,4-6,9-10H2,1-3H3,(H5,21,22,25,26,27).
What are the key properties of 1-(diaminomethylidene)-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-propan-2-ylguanidine?
1-(diaminomethylidene)-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-propan-2-ylguanidine has a molecular weight of 385.52 g/mol, XLogP of 2.45, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[5-[(6-methoxyquinolin-8-yl)amino]pentyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 76852179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).