tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C21H36IN5O3 — CID 111885142

IUPACtert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCCNC(=O)OC(C)(C)C)c1.I
InChIInChI=1S/C21H35N5O3.HI/c1-6-9-18(27)26-17-11-8-10-16(14-17)15-25-19(22-7-2)23-12-13-24-20(28)29-21(3,4)5;/h8,10-11,14H,6-7,9,12-13,15H2,1-5H3,(H,24,28)(H,26,27)(H2,22,23,25);1H
InChIKeyRPYJMUHGAYYOEW-UHFFFAOYSA-N
MW533.46 g/mol
LogP3.62
Rot. Bonds9

About tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111885142) has the molecular formula C21H36IN5O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111885142
Molecular FormulaC21H36IN5O3
Molecular Weight533.46 g/mol
Exact Mass533.19
IUPAC Nametert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCCNC(=O)OC(C)(C)C)c1.I
InChIInChI=1S/C21H35N5O3.HI/c1-6-9-18(27)26-17-11-8-10-16(14-17)15-25-19(22-7-2)23-12-13-24-20(28)29-21(3,4)5;/h8,10-11,14H,6-7,9,12-13,15H2,1-5H3,(H,24,28)(H,26,27)(H2,22,23,25);1H
InChIKeyRPYJMUHGAYYOEW-UHFFFAOYSA-N
XLogP3.62
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 53.62
H-Bond Donors ≤ 54
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'}

Analyze tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide with MolForge

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Related Compounds

N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111896476
tert-butyl N-[2-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885344
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111344094
N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide
CID 111607111
tert-butyl N-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884862
N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 110980962
N-[3-[[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111665429
tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887371
N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111213469
N-[3-[[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111716439
N-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111243811
N-[3-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111672215

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111885142) is tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCCC(=O)Nc1cccc(C/N=C(\NCC)NCCNC(=O)OC(C)(C)C)c1.I.
What is the InChIKey of tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is RPYJMUHGAYYOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3.HI/c1-6-9-18(27)26-17-11-8-10-16(14-17)15-25-19(22-7-2)23-12-13-24-20(28)29-21(3,4)5;/h8,10-11,14H,6-7,9,12-13,15H2,1-5H3,(H,24,28)(H,26,27)(H2,22,23,25);1H.
What are the key properties of tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111885142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).