methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide

C18H31IN4O2 — CID 111161316

IUPACmethyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCCCCCCN/C(=N/Cc1ccc(NC(=O)OC)cc1)NCC.I
InChIInChI=1S/C18H30N4O2.HI/c1-4-6-7-8-13-20-17(19-5-2)21-14-15-9-11-16(12-10-15)22-18(23)24-3;/h9-12H,4-8,13-14H2,1-3H3,(H,22,23)(H2,19,20,21);1H
InChIKeyKMDPKZGHFRHEGI-UHFFFAOYSA-N
MW462.38 g/mol
LogP4.12
Rot. Bonds9

About methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide

methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide (PubChem CID 111161316) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide.

Molecular Properties

Compound Namemethyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
PubChem CID111161316
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Namemethyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCCCCCCN/C(=N/Cc1ccc(NC(=O)OC)cc1)NCC.I
InChIInChI=1S/C18H30N4O2.HI/c1-4-6-7-8-13-20-17(19-5-2)21-14-15-9-11-16(12-10-15)22-18(23)24-3;/h9-12H,4-8,13-14H2,1-3H3,(H,22,23)(H2,19,20,21);1H
InChIKeyKMDPKZGHFRHEGI-UHFFFAOYSA-N
XLogP4.12
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide with MolForge

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Related Compounds

methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111885637
methyl N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110966331
1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111160876
methyl N-[4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate
CID 111248817
methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111372484
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111128660
methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111402761
1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111151539
methyl N-[4-[[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111370109
methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111875416
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111161118
N-[3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111160878

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The IUPAC name of methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide (CID 111161316) is methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide.
What is the SMILES notation for methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The canonical SMILES for methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide is CCCCCCN/C(=N/Cc1ccc(NC(=O)OC)cc1)NCC.I.
What is the InChIKey of methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The InChIKey is KMDPKZGHFRHEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-4-6-7-8-13-20-17(19-5-2)21-14-15-9-11-16(12-10-15)22-18(23)24-3;/h9-12H,4-8,13-14H2,1-3H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 111161316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).