tert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate

C19H38N2O2 — CID 107242640

IUPACtert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate
SMILESCCN(CCCNC1CCCC(C)(C)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H38N2O2/c1-7-21(17(22)23-18(2,3)4)15-9-14-20-16-10-8-12-19(5,6)13-11-16/h16,20H,7-15H2,1-6H3
InChIKeyDBTYEDCECUTKMJ-UHFFFAOYSA-N
MW326.53 g/mol
LogP4.58
Rot. Bonds6

About tert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate

tert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate (PubChem CID 107242640) has the molecular formula C19H38N2O2 and a molecular weight of 326.53 g/mol. Its IUPAC name is tert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate
PubChem CID107242640
Molecular FormulaC19H38N2O2
Molecular Weight326.53 g/mol
Exact Mass326.29
IUPAC Nametert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate
SMILESCCN(CCCNC1CCCC(C)(C)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H38N2O2/c1-7-21(17(22)23-18(2,3)4)15-9-14-20-16-10-8-12-19(5,6)13-11-16/h16,20H,7-15H2,1-6H3
InChIKeyDBTYEDCECUTKMJ-UHFFFAOYSA-N
XLogP4.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-ethyl-N-[3-[(4-propylcyclohexyl)amino]propyl]carbamate
CID 107242772
tert-butyl N-ethyl-N-[3-[(2-methylcyclohexyl)amino]propyl]carbamate
CID 107242659
tert-butyl N-[2-[(4,4-dimethylcyclohexyl)amino]ethyl]-N-methylcarbamate
CID 103698950
tert-butyl N-tert-butyl-N-[2-[(4,4-dimethylcyclohexyl)amino]ethyl]carbamate
CID 107445694
tert-butyl N-ethyl-N-[2-[(4-propylcycloheptyl)amino]ethyl]carbamate
CID 107245484
tert-butyl N-methyl-N-[3-(spiro[4.5]decan-8-ylamino)propyl]carbamate
CID 107242237
tert-butyl N-ethyl-N-[2-[(3-methylcyclohexyl)amino]ethyl]carbamate
CID 103698959
tert-butyl N-ethyl-N-[3-[(2-methylthiolan-3-yl)amino]propyl]carbamate
CID 102672059
tert-butyl N-ethyl-N-[2-[(3,3,5-trimethylcyclohexyl)amino]ethyl]carbamate
CID 107245391
tert-butyl N-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)ethyl]-N-ethylcarbamate
CID 107245360
tert-butyl N-[3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]propyl]-N-ethylcarbamate
CID 107242675
tert-butyl N-[2-[(3-aminocyclobutyl)amino]ethyl]-N-ethylcarbamate
CID 107245345

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate (CID 107242640) is tert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate is CCN(CCCNC1CCCC(C)(C)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate?
The InChIKey is DBTYEDCECUTKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O2/c1-7-21(17(22)23-18(2,3)4)15-9-14-20-16-10-8-12-19(5,6)13-11-16/h16,20H,7-15H2,1-6H3.
What are the key properties of tert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate?
tert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate has a molecular weight of 326.53 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4,4-dimethylcycloheptyl)amino]propyl]-N-ethylcarbamate is sourced from PubChem (CID 107242640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).