tert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate

C18H30ClN5O2 — CID 91089978

IUPACtert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate
SMILESC#CC(N)=NC(=NCCl)NCC1CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30ClN5O2/c1-5-15(20)24-16(23-12-19)21-10-13-6-8-14(9-7-13)11-22-17(25)26-18(2,3)4/h1,13-14H,6-12H2,2-4H3,(H,22,25)(H3,20,21,23,24)
InChIKeyXFENZBQORAUHNK-UHFFFAOYSA-N
MW383.92 g/mol
LogP2.45
Rot. Bonds5

About tert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 91089978) has the molecular formula C18H30ClN5O2 and a molecular weight of 383.92 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate
PubChem CID91089978
Molecular FormulaC18H30ClN5O2
Molecular Weight383.92 g/mol
Exact Mass383.21
IUPAC Nametert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate
SMILESC#CC(N)=NC(=NCCl)NCC1CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30ClN5O2/c1-5-15(20)24-16(23-12-19)21-10-13-6-8-14(9-7-13)11-22-17(25)26-18(2,3)4/h1,13-14H,6-12H2,2-4H3,(H,22,25)(H3,20,21,23,24)
InChIKeyXFENZBQORAUHNK-UHFFFAOYSA-N
XLogP2.45
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[(4-ethynylcyclohexyl)methyl]carbamate
CID 121207022
tert-butyl N-[[4-(methylamino)cyclohexyl]methyl]carbamate
CID 58962901
tert-butyl N-[[4-(2-aminoacetyl)cyclohexyl]methyl]carbamate
CID 82379242
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 159364298
tert-butyl N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]carbamate
CID 22106811
tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 162100477
1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690445
tert-butyl N-[(3-aminooxycyclobutyl)methyl]carbamate
CID 22408679
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl N-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 141128397

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate (CID 91089978) is tert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate is C#CC(N)=NC(=NCCl)NCC1CCC(CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is XFENZBQORAUHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN5O2/c1-5-15(20)24-16(23-12-19)21-10-13-6-8-14(9-7-13)11-22-17(25)26-18(2,3)4/h1,13-14H,6-12H2,2-4H3,(H,22,25)(H3,20,21,23,24).
What are the key properties of tert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 383.92 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[[N-(1-aminoprop-2-ynylidene)-N'-(chloromethyl)carbamimidoyl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 91089978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).