tert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate

C19H26ClN3O3 — CID 140578708

IUPACtert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate
SMILESCOCCNc1nc2c(Cl)cccc2cc1[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H26ClN3O3/c1-12(22-18(24)26-19(2,3)4)14-11-13-7-6-8-15(20)16(13)23-17(14)21-9-10-25-5/h6-8,11-12H,9-10H2,1-5H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyLIXSTSWOYXONIY-LBPRGKRZSA-N
MW379.89 g/mol
LogP4.53
Rot. Bonds6

About tert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate (PubChem CID 140578708) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate
PubChem CID140578708
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Nametert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate
SMILESCOCCNc1nc2c(Cl)cccc2cc1[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H26ClN3O3/c1-12(22-18(24)26-19(2,3)4)14-11-13-7-6-8-15(20)16(13)23-17(14)21-9-10-25-5/h6-8,11-12H,9-10H2,1-5H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyLIXSTSWOYXONIY-LBPRGKRZSA-N
XLogP4.53
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 123948903
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[(1S)-1-[8-chloro-2-[[(2R)-oxolan-2-yl]methylamino]quinolin-3-yl]ethyl]carbamic acid
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8-chloro-N-ethyl-3-propan-2-ylquinolin-2-amine
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tert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate
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tert-butyl N-[1-(2-bromo-6-chlorophenyl)ethyl]carbamate
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tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate (CID 140578708) is tert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate is COCCNc1nc2c(Cl)cccc2cc1[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate?
The InChIKey is LIXSTSWOYXONIY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-12(22-18(24)26-19(2,3)4)14-11-13-7-6-8-15(20)16(13)23-17(14)21-9-10-25-5/h6-8,11-12H,9-10H2,1-5H3,(H,21,23)(H,22,24)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate has a molecular weight of 379.89 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[8-chloro-2-(2-methoxyethylamino)quinolin-3-yl]ethyl]carbamate is sourced from PubChem (CID 140578708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).