tert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate

C18H35N3O2 — CID 107244081

IUPACtert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCCC1NC1CCCNCC1
InChIInChI=1S/C18H35N3O2/c1-18(2,3)23-17(22)21-16-10-6-4-5-9-15(16)20-14-8-7-12-19-13-11-14/h14-16,19-20H,4-13H2,1-3H3,(H,21,22)
InChIKeyVFPCYZGDFRLWBI-UHFFFAOYSA-N
MW325.50 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate

tert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate (PubChem CID 107244081) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is tert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate
PubChem CID107244081
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Nametert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCCC1NC1CCCNCC1
InChIInChI=1S/C18H35N3O2/c1-18(2,3)23-17(22)21-16-10-6-4-5-9-15(16)20-14-8-7-12-19-13-11-14/h14-16,19-20H,4-13H2,1-3H3,(H,21,22)
InChIKeyVFPCYZGDFRLWBI-UHFFFAOYSA-N
XLogP2.94
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S,2S)-2-(cyclohexylamino)cyclohexyl]carbamate
CID 129409949
tert-butyl N-[2-(pyrrolidin-3-ylamino)cycloheptyl]carbamate
CID 107244169
tert-butyl N-[2-[(1-methylpiperidin-3-yl)amino]cycloheptyl]carbamate
CID 103082525
tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine
CID 157216314
tert-butyl N-piperidin-4-ylcarbamate;formic acid
CID 22990009
tert-butyl N-[(3R,4S)-4-(cyclopentylamino)oxan-3-yl]carbamate
CID 67358949
tert-butyl N-[2-[(1-methylpiperidin-4-yl)amino]cyclopentyl]carbamate
CID 86794453
tert-butyl N-[2-[(4-ethylcycloheptyl)amino]cyclopentyl]carbamate
CID 107243613
tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid
CID 154705936
tert-butyl N-[(2S)-2-(methylamino)cyclohexyl]carbamate
CID 163904666
tert-butyl N-[[2-(piperidin-3-ylamino)cyclohexyl]methyl]carbamate
CID 107251407
tert-butyl N-[3-(cycloheptylamino)cyclopentyl]carbamate
CID 79461407

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate (CID 107244081) is tert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate is CC(C)(C)OC(=O)NC1CCCCCC1NC1CCCNCC1.
What is the InChIKey of tert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate?
The InChIKey is VFPCYZGDFRLWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-18(2,3)23-17(22)21-16-10-6-4-5-9-15(16)20-14-8-7-12-19-13-11-14/h14-16,19-20H,4-13H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate?
tert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate has a molecular weight of 325.50 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate is sourced from PubChem (CID 107244081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).