2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene

C21H33ClN4O2 — CID 144714247

IUPAC2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene
SMILESC=C.CC.CC(CCCNC(=O)OCCN)Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C17H23ClN4O2.C2H6.C2H4/c1-12(3-2-8-21-17(23)24-10-7-19)22-15-6-9-20-16-11-13(18)4-5-14(15)16;2*1-2/h4-6,9,11-12H,2-3,7-8,10,19H2,1H3,(H,20,22)(H,21,23);1-2H3;1-2H2
InChIKeyKSPIPTQAKMPSCQ-UHFFFAOYSA-N
MW408.97 g/mol
LogP4.98
Rot. Bonds8

About 2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene

2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene (PubChem CID 144714247) has the molecular formula C21H33ClN4O2 and a molecular weight of 408.97 g/mol. Its IUPAC name is 2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene.

Molecular Properties

Compound Name2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene
PubChem CID144714247
Molecular FormulaC21H33ClN4O2
Molecular Weight408.97 g/mol
Exact Mass408.23
IUPAC Name2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene
SMILESC=C.CC.CC(CCCNC(=O)OCCN)Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C17H23ClN4O2.C2H6.C2H4/c1-12(3-2-8-21-17(23)24-10-7-19)22-15-6-9-20-16-11-13(18)4-5-14(15)16;2*1-2/h4-6,9,11-12H,2-3,7-8,10,19H2,1H3,(H,20,22)(H,21,23);1-2H3;1-2H2
InChIKeyKSPIPTQAKMPSCQ-UHFFFAOYSA-N
XLogP4.98
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]-2-hydroxyacetamide
CID 46781267
O-[(3R)-3-[(7-chloroquinolin-4-yl)amino]butyl]hydroxylamine
CID 129361753
N-[(2S)-4-bromobutan-2-yl]-7-chloroquinolin-4-amine
CID 129361750
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-(2-aminoethyl)-4-N-(7-chloroquinolin-4-yl)-1-N-ethylpentane-1,4-diamine;ethane;methanamine
CID 153353135
butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 69171566
CID 134081808
CID 134081808
3-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylbutane-1,3-diamine
CID 10267118
7-chloro-N-(4-methylsulfonylbutan-2-yl)quinolin-4-amine
CID 133365714
(2S)-2-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 11666461
4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-pentylpentane-1,4-diamine
CID 178050529
2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid
CID 71586887

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene?
The IUPAC name of 2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene (CID 144714247) is 2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene.
What is the SMILES notation for 2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene?
The canonical SMILES for 2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene is C=C.CC.CC(CCCNC(=O)OCCN)Nc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene?
The InChIKey is KSPIPTQAKMPSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2.C2H6.C2H4/c1-12(3-2-8-21-17(23)24-10-7-19)22-15-6-9-20-16-11-13(18)4-5-14(15)16;2*1-2/h4-6,9,11-12H,2-3,7-8,10,19H2,1H3,(H,20,22)(H,21,23);1-2H3;1-2H2.
What are the key properties of 2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene?
2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene has a molecular weight of 408.97 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl N-[4-[(7-chloroquinolin-4-yl)amino]pentyl]carbamate;ethane;ethene is sourced from PubChem (CID 144714247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).