tert-butyl N-[N'-(7-aminoheptyl)-N-(6-aminohexyl)carbamimidoyl]carbamate

C19H41N5O2 — CID 15540198

IUPACtert-butyl N-[N'-(7-aminoheptyl)-N-(6-aminohexyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N/CCCCCCCN)NCCCCCCN
InChIInChI=1S/C19H41N5O2/c1-19(2,3)26-18(25)24-17(23-16-12-8-6-10-14-21)22-15-11-7-4-5-9-13-20/h4-16,20-21H2,1-3H3,(H2,22,23,24,25)
InChIKeyXKXWKGUSTDLAFN-UHFFFAOYSA-N
MW371.57 g/mol
LogP2.88
Rot. Bonds13

About tert-butyl N-[N'-(7-aminoheptyl)-N-(6-aminohexyl)carbamimidoyl]carbamate

tert-butyl N-[N'-(7-aminoheptyl)-N-(6-aminohexyl)carbamimidoyl]carbamate (PubChem CID 15540198) has the molecular formula C19H41N5O2 and a molecular weight of 371.57 g/mol. Its IUPAC name is tert-butyl N-[N'-(7-aminoheptyl)-N-(6-aminohexyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(7-aminoheptyl)-N-(6-aminohexyl)carbamimidoyl]carbamate
PubChem CID15540198
Molecular FormulaC19H41N5O2
Molecular Weight371.57 g/mol
Exact Mass371.33
IUPAC Nametert-butyl N-[N'-(7-aminoheptyl)-N-(6-aminohexyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N/CCCCCCCN)NCCCCCCN
InChIInChI=1S/C19H41N5O2/c1-19(2,3)26-18(25)24-17(23-16-12-8-6-10-14-21)22-15-11-7-4-5-9-13-20/h4-16,20-21H2,1-3H3,(H2,22,23,24,25)
InChIKeyXKXWKGUSTDLAFN-UHFFFAOYSA-N
XLogP2.88
TPSA114.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-(7-aminoheptyl)-N-(6-aminohexyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-(7-aminoheptyl)-N-(6-aminohexyl)carbamimidoyl]carbamate (CID 15540198) is tert-butyl N-[N'-(7-aminoheptyl)-N-(6-aminohexyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-(7-aminoheptyl)-N-(6-aminohexyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-(7-aminoheptyl)-N-(6-aminohexyl)carbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(=N/CCCCCCCN)NCCCCCCN.
What is the InChIKey of tert-butyl N-[N'-(7-aminoheptyl)-N-(6-aminohexyl)carbamimidoyl]carbamate?
The InChIKey is XKXWKGUSTDLAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5O2/c1-19(2,3)26-18(25)24-17(23-16-12-8-6-10-14-21)22-15-11-7-4-5-9-13-20/h4-16,20-21H2,1-3H3,(H2,22,23,24,25).
What are the key properties of tert-butyl N-[N'-(7-aminoheptyl)-N-(6-aminohexyl)carbamimidoyl]carbamate?
tert-butyl N-[N'-(7-aminoheptyl)-N-(6-aminohexyl)carbamimidoyl]carbamate has a molecular weight of 371.57 g/mol, XLogP of 2.88, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(7-aminoheptyl)-N-(6-aminohexyl)carbamimidoyl]carbamate is sourced from PubChem (CID 15540198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).