methyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate

C28H31Cl2N5O4 — CID 155355426

IUPACmethyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate
SMILESCOC(=O)N(CCOCCNc1ccnc2cc(Cl)ccc12)CCOCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C28H31Cl2N5O4/c1-37-28(36)35(12-16-38-14-10-33-24-6-8-31-26-18-20(29)2-4-22(24)26)13-17-39-15-11-34-25-7-9-32-27-19-21(30)3-5-23(25)27/h2-9,18-19H,10-17H2,1H3,(H,31,33)(H,32,34)
InChIKeyKNPVAJDLHQYNPG-UHFFFAOYSA-N
MW572.49 g/mol
LogP5.72
Rot. Bonds14

About methyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate

methyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate (PubChem CID 155355426) has the molecular formula C28H31Cl2N5O4 and a molecular weight of 572.49 g/mol. Its IUPAC name is methyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate
PubChem CID155355426
Molecular FormulaC28H31Cl2N5O4
Molecular Weight572.49 g/mol
Exact Mass571.18
IUPAC Namemethyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate
SMILESCOC(=O)N(CCOCCNc1ccnc2cc(Cl)ccc12)CCOCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C28H31Cl2N5O4/c1-37-28(36)35(12-16-38-14-10-33-24-6-8-31-26-18-20(29)2-4-22(24)26)13-17-39-15-11-34-25-7-9-32-27-19-21(30)3-5-23(25)27/h2-9,18-19H,10-17H2,1H3,(H,31,33)(H,32,34)
InChIKeyKNPVAJDLHQYNPG-UHFFFAOYSA-N
XLogP5.72
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.49
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-butoxyethyl)-7-chloroquinolin-4-amine
CID 61175681
3-[(7-chloroquinolin-4-yl)amino]-N,N-diethylpropanamide
CID 60926754
N-butyl-7-chloroquinolin-4-amine
CID 10037042
7-chloro-N-[2-[2-[2-(pyridin-4-ylmethylamino)ethoxy]ethoxy]ethyl]quinolin-4-amine
CID 51041299
N-(7-chloroquinolin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62639989
5-[(7-chloroquinolin-4-yl)amino]pentanamide
CID 106238925
tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 118890347
3-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione
CID 73349406
3-[(7-chloroquinolin-4-yl)amino]-N-propylpropanamide
CID 61065277
N-[4-[(7-chloroquinolin-4-yl)amino]butyl]butanamide
CID 42743564
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
N-(7-chloroquinolin-4-yl)-N',N'-bis[3-[(7-chloroquinolin-4-yl)amino]propyl]butane-1,4-diamine
CID 130467293

Frequently Asked Questions

What is the IUPAC name of methyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate?
The IUPAC name of methyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate (CID 155355426) is methyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate.
What is the SMILES notation for methyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate?
The canonical SMILES for methyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate is COC(=O)N(CCOCCNc1ccnc2cc(Cl)ccc12)CCOCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of methyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate?
The InChIKey is KNPVAJDLHQYNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5O4/c1-37-28(36)35(12-16-38-14-10-33-24-6-8-31-26-18-20(29)2-4-22(24)26)13-17-39-15-11-34-25-7-9-32-27-19-21(30)3-5-23(25)27/h2-9,18-19H,10-17H2,1H3,(H,31,33)(H,32,34).
What are the key properties of methyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate?
methyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate has a molecular weight of 572.49 g/mol, XLogP of 5.72, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N-bis[2-[2-[(7-chloroquinolin-4-yl)amino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 155355426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).