4-(azetidin-3-yl)-3-N-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl]-1-N,1-N-dimethylbutane-1,3-diamine

C28H39N5O — CID 172815889

IUPAC4-(azetidin-3-yl)-3-N-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl]-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCOc1ccc(-c2cc(NCCCNC(CCN(C)C)CC3CNC3)c3ccccc3n2)cc1
InChIInChI=1S/C28H39N5O/c1-33(2)16-13-23(17-21-19-29-20-21)30-14-6-15-31-28-18-27(22-9-11-24(34-3)12-10-22)32-26-8-5-4-7-25(26)28/h4-5,7-12,18,21,23,29-30H,6,13-17,19-20H2,1-3H3,(H,31,32)
InChIKeySUKSBYVXNKRIKN-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.23
Rot. Bonds13

About 4-(azetidin-3-yl)-3-N-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl]-1-N,1-N-dimethylbutane-1,3-diamine

4-(azetidin-3-yl)-3-N-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl]-1-N,1-N-dimethylbutane-1,3-diamine (PubChem CID 172815889) has the molecular formula C28H39N5O and a molecular weight of 461.65 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-3-N-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl]-1-N,1-N-dimethylbutane-1,3-diamine.

Molecular Properties

Compound Name4-(azetidin-3-yl)-3-N-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl]-1-N,1-N-dimethylbutane-1,3-diamine
PubChem CID172815889
Molecular FormulaC28H39N5O
Molecular Weight461.65 g/mol
Exact Mass461.32
IUPAC Name4-(azetidin-3-yl)-3-N-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl]-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCOc1ccc(-c2cc(NCCCNC(CCN(C)C)CC3CNC3)c3ccccc3n2)cc1
InChIInChI=1S/C28H39N5O/c1-33(2)16-13-23(17-21-19-29-20-21)30-14-6-15-31-28-18-27(22-9-11-24(34-3)12-10-22)32-26-8-5-4-7-25(26)28/h4-5,7-12,18,21,23,29-30H,6,13-17,19-20H2,1-3H3,(H,31,32)
InChIKeySUKSBYVXNKRIKN-UHFFFAOYSA-N
XLogP4.23
TPSA61.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-N-[2-(4-methoxyphenyl)quinolin-4-yl]-1-N,4-N-dimethylheptane-1,4,7-triamine;trihydrochloride
CID 175783539
N-[3-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl-methylamino]propyl]acetamide
CID 175783587
bis(N',N'-dimethyl-N-(2-naphthalen-2-ylquinolin-4-yl)propane-1,3-diamine);dihydrochloride
CID 157354468
N',N'-dimethyl-N-(2-naphthalen-2-ylquinolin-4-yl)butane-1,4-diamine
CID 10451757
N',N'-dimethyl-N-(2-naphthalen-2-ylquinolin-4-yl)ethane-1,2-diamine;hydrate
CID 51058348
2-(4-methoxyphenyl)-N-(2-piperidin-1-ylethyl)quinolin-4-amine;hydrobromide
CID 45051431
N-methyl-N'-[2-(4-piperazin-1-ylphenyl)quinolin-4-yl]propane-1,3-diamine
CID 156642138
N,N'-bis(2-phenylquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531954
N,2-bis(4-methoxyphenyl)quinolin-4-amine
CID 10981160
N-ethyl-7-methoxy-2-phenylquinolin-4-amine
CID 144979819
2-[[7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]amino]ethanol;hydrochloride
CID 18433040
N-tert-butyl-6-methoxy-2-phenylquinolin-4-amine
CID 166442199

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)-3-N-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl]-1-N,1-N-dimethylbutane-1,3-diamine?
The IUPAC name of 4-(azetidin-3-yl)-3-N-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl]-1-N,1-N-dimethylbutane-1,3-diamine (CID 172815889) is 4-(azetidin-3-yl)-3-N-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl]-1-N,1-N-dimethylbutane-1,3-diamine.
What is the SMILES notation for 4-(azetidin-3-yl)-3-N-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl]-1-N,1-N-dimethylbutane-1,3-diamine?
The canonical SMILES for 4-(azetidin-3-yl)-3-N-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl]-1-N,1-N-dimethylbutane-1,3-diamine is COc1ccc(-c2cc(NCCCNC(CCN(C)C)CC3CNC3)c3ccccc3n2)cc1.
What is the InChIKey of 4-(azetidin-3-yl)-3-N-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl]-1-N,1-N-dimethylbutane-1,3-diamine?
The InChIKey is SUKSBYVXNKRIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O/c1-33(2)16-13-23(17-21-19-29-20-21)30-14-6-15-31-28-18-27(22-9-11-24(34-3)12-10-22)32-26-8-5-4-7-25(26)28/h4-5,7-12,18,21,23,29-30H,6,13-17,19-20H2,1-3H3,(H,31,32).
What are the key properties of 4-(azetidin-3-yl)-3-N-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl]-1-N,1-N-dimethylbutane-1,3-diamine?
4-(azetidin-3-yl)-3-N-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl]-1-N,1-N-dimethylbutane-1,3-diamine has a molecular weight of 461.65 g/mol, XLogP of 4.23, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)-3-N-[3-[[2-(4-methoxyphenyl)quinolin-4-yl]amino]propyl]-1-N,1-N-dimethylbutane-1,3-diamine is sourced from PubChem (CID 172815889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).