4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine

C21H31ClN4O — CID 146188349

IUPAC4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine
SMILESC=C(C)NOCCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C21H31ClN4O/c1-5-26(13-14-27-25-16(2)3)12-6-7-17(4)24-20-10-11-23-21-15-18(22)8-9-19(20)21/h8-11,15,17,25H,2,5-7,12-14H2,1,3-4H3,(H,23,24)
InChIKeyWYJMOGLRWMGSOF-UHFFFAOYSA-N
MW390.96 g/mol
LogP4.85
Rot. Bonds12

About 4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine

4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine (PubChem CID 146188349) has the molecular formula C21H31ClN4O and a molecular weight of 390.96 g/mol. Its IUPAC name is 4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine.

Molecular Properties

Compound Name4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine
PubChem CID146188349
Molecular FormulaC21H31ClN4O
Molecular Weight390.96 g/mol
Exact Mass390.22
IUPAC Name4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine
SMILESC=C(C)NOCCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C21H31ClN4O/c1-5-26(13-14-27-25-16(2)3)12-6-7-17(4)24-20-10-11-23-21-15-18(22)8-9-19(20)21/h8-11,15,17,25H,2,5-7,12-14H2,1,3-4H3,(H,23,24)
InChIKeyWYJMOGLRWMGSOF-UHFFFAOYSA-N
XLogP4.85
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-(2-aminoethyl)-4-N-(7-chloroquinolin-4-yl)-1-N-ethylpentane-1,4-diamine;ethane;methanamine
CID 153353135
4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-pentylpentane-1,4-diamine
CID 178050529
CID 134081808
CID 134081808
2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid
CID 71586887
butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 69171566
2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol
CID 171394724
3-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylbutane-1,3-diamine
CID 10267118
2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate
CID 155670045
(2S)-2-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 11666461
4-N-(7-chloro-3-tritioquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 10087451
2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene
CID 144714247
methyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate
CID 155670014

Frequently Asked Questions

What is the IUPAC name of 4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine?
The IUPAC name of 4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine (CID 146188349) is 4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine.
What is the SMILES notation for 4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine?
The canonical SMILES for 4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine is C=C(C)NOCCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine?
The InChIKey is WYJMOGLRWMGSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4O/c1-5-26(13-14-27-25-16(2)3)12-6-7-17(4)24-20-10-11-23-21-15-18(22)8-9-19(20)21/h8-11,15,17,25H,2,5-7,12-14H2,1,3-4H3,(H,23,24).
What are the key properties of 4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine?
4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine has a molecular weight of 390.96 g/mol, XLogP of 4.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine is sourced from PubChem (CID 146188349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).