butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine

C22H32ClN3O4 — CID 69171566

IUPACbutanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=C(O)CCC(=O)O
InChIInChI=1S/C18H26ClN3.C4H6O4/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;5-3(6)1-2-4(7)8/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);1-2H2,(H,5,6)(H,7,8)
InChIKeyPGOVVOUAACXZJV-UHFFFAOYSA-N
MW437.97 g/mol
LogP4.75
Rot. Bonds11

About butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine

butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 69171566) has the molecular formula C22H32ClN3O4 and a molecular weight of 437.97 g/mol. Its IUPAC name is butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Namebutanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID69171566
Molecular FormulaC22H32ClN3O4
Molecular Weight437.97 g/mol
Exact Mass437.21
IUPAC Namebutanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=C(O)CCC(=O)O
InChIInChI=1S/C18H26ClN3.C4H6O4/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;5-3(6)1-2-4(7)8/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);1-2H2,(H,5,6)(H,7,8)
InChIKeyPGOVVOUAACXZJV-UHFFFAOYSA-N
XLogP4.75
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine with MolForge

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Related Compounds

CID 134081808
CID 134081808
4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-pentylpentane-1,4-diamine
CID 178050529
3-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylbutane-1,3-diamine
CID 10267118
1-N-(2-aminoethyl)-4-N-(7-chloroquinolin-4-yl)-1-N-ethylpentane-1,4-diamine;ethane;methanamine
CID 153353135
2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid
CID 71586887
2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol
CID 171394724
4-N-(7-chloro-3-tritioquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 10087451
4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine
CID 146188349
1-N,1-N-diethyl-4-N-(7-ethylquinolin-4-yl)pentane-1,4-diamine
CID 170239569
(2S)-2-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 11666461
2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-(1,1,2,2,2-pentadeuterioethyl)amino]ethanol
CID 169441702
4-N-(7-bromoquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid
CID 21150567

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine (CID 69171566) is butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is PGOVVOUAACXZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3.C4H6O4/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;5-3(6)1-2-4(7)8/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine?
butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 437.97 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 69171566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).