tert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C21H36IN5O2 — CID 111883736

IUPACtert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)CCCN2C)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C21H35N5O2.HI/c1-6-22-19(23-11-12-24-20(27)28-21(2,3)4)25-15-16-9-10-18-17(14-16)8-7-13-26(18)5;/h9-10,14H,6-8,11-13,15H2,1-5H3,(H,24,27)(H2,22,23,25);1H
InChIKeyBCTYKQRZYIAQFO-UHFFFAOYSA-N
MW517.46 g/mol
LogP3.27
Rot. Bonds6

About tert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111883736) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111883736
Molecular FormulaC21H36IN5O2
Molecular Weight517.46 g/mol
Exact Mass517.19
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)CCCN2C)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C21H35N5O2.HI/c1-6-22-19(23-11-12-24-20(27)28-21(2,3)4)25-15-16-9-10-18-17(14-16)8-7-13-26(18)5;/h9-10,14H,6-8,11-13,15H2,1-5H3,(H,24,27)(H2,22,23,25);1H
InChIKeyBCTYKQRZYIAQFO-UHFFFAOYSA-N
XLogP3.27
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-prop-2-ynylguanidine
CID 111850252
1-ethyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2-methylpropyl)guanidine
CID 111180753
1-ethyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-propan-2-ylguanidine
CID 111126917
tert-butyl N-[2-[[N-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885425
tert-butyl N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111232661
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883755
methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111885637
tert-butyl N-[3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111843349
tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111854569
tert-butyl N-[3-[[N-ethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886241
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885684
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 109419716

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111883736) is tert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)CCCN2C)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is BCTYKQRZYIAQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-6-22-19(23-11-12-24-20(27)28-21(2,3)4)25-15-16-9-10-18-17(14-16)8-7-13-26(18)5;/h9-10,14H,6-8,11-13,15H2,1-5H3,(H,24,27)(H2,22,23,25);1H.
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111883736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).