tert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate

C18H37N3O2 — CID 177068003

IUPACtert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCNC1CCC(N)CC1
InChIInChI=1S/C18H37N3O2/c1-18(2,3)23-17(22)21-14-8-6-4-5-7-13-20-16-11-9-15(19)10-12-16/h15-16,20H,4-14,19H2,1-3H3,(H,21,22)
InChIKeyCSRUNQCCHYAGQB-UHFFFAOYSA-N
MW327.51 g/mol
LogP3.32
Rot. Bonds9

About tert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate

tert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate (PubChem CID 177068003) has the molecular formula C18H37N3O2 and a molecular weight of 327.51 g/mol. Its IUPAC name is tert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate
PubChem CID177068003
Molecular FormulaC18H37N3O2
Molecular Weight327.51 g/mol
Exact Mass327.29
IUPAC Nametert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCNC1CCC(N)CC1
InChIInChI=1S/C18H37N3O2/c1-18(2,3)23-17(22)21-14-8-6-4-5-7-13-20-16-11-9-15(19)10-12-16/h15-16,20H,4-14,19H2,1-3H3,(H,21,22)
InChIKeyCSRUNQCCHYAGQB-UHFFFAOYSA-N
XLogP3.32
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate?
The IUPAC name of tert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate (CID 177068003) is tert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate?
The canonical SMILES for tert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate is CC(C)(C)OC(=O)NCCCCCCCNC1CCC(N)CC1.
What is the InChIKey of tert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate?
The InChIKey is CSRUNQCCHYAGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2/c1-18(2,3)23-17(22)21-14-8-6-4-5-7-13-20-16-11-9-15(19)10-12-16/h15-16,20H,4-14,19H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate?
tert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate has a molecular weight of 327.51 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate is sourced from PubChem (CID 177068003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).