tert-butyl N-[1-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate

C18H37N3O2 — CID 107250478

IUPACtert-butyl N-[1-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate
SMILESCCC(CNC1CCCN(C(C)C)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H37N3O2/c1-7-15(20-17(22)23-18(4,5)6)13-19-16-9-8-11-21(12-10-16)14(2)3/h14-16,19H,7-13H2,1-6H3,(H,20,22)
InChIKeyOQGZGUOCKGHOJE-UHFFFAOYSA-N
MW327.51 g/mol
LogP3.14
Rot. Bonds6

About tert-butyl N-[1-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate

tert-butyl N-[1-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate (PubChem CID 107250478) has the molecular formula C18H37N3O2 and a molecular weight of 327.51 g/mol. Its IUPAC name is tert-butyl N-[1-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate
PubChem CID107250478
Molecular FormulaC18H37N3O2
Molecular Weight327.51 g/mol
Exact Mass327.29
IUPAC Nametert-butyl N-[1-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate
SMILESCCC(CNC1CCCN(C(C)C)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H37N3O2/c1-7-15(20-17(22)23-18(4,5)6)13-19-16-9-8-11-21(12-10-16)14(2)3/h14-16,19H,7-13H2,1-6H3,(H,20,22)
InChIKeyOQGZGUOCKGHOJE-UHFFFAOYSA-N
XLogP3.14
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate
CID 107247033
tert-butyl N-[3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]butan-2-yl]carbamate
CID 103783956
tert-butyl N-[1-[(4-propan-2-ylcyclohexyl)amino]butan-2-yl]carbamate
CID 107250206
tert-butyl N-[1-(azetidin-3-ylamino)butan-2-yl]carbamate
CID 107250634
tert-butyl N-[1-[(3,3-dimethylcyclohexyl)amino]butan-2-yl]carbamate
CID 107250315
tert-butyl N-(1-propan-2-ylpiperidin-3-yl)carbamate
CID 59424157
tert-butyl N-[1-[(2,6-dimethyloxan-4-yl)amino]butan-2-yl]carbamate
CID 107250332
tert-butyl N-[1-[(3-ethoxycyclobutyl)amino]butan-2-yl]carbamate
CID 107250254
tert-butyl N-[1-[(2-tert-butylcyclohexyl)amino]butan-2-yl]carbamate
CID 107250173
tert-butyl N-[4-amino-3-(4-propan-2-ylazepan-1-yl)butan-2-yl]carbamate
CID 102730149
N-pentan-3-yl-1-propan-2-ylazepan-4-amine
CID 65072876
tert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate
CID 103982646

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate (CID 107250478) is tert-butyl N-[1-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate is CCC(CNC1CCCN(C(C)C)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate?
The InChIKey is OQGZGUOCKGHOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2/c1-7-15(20-17(22)23-18(4,5)6)13-19-16-9-8-11-21(12-10-16)14(2)3/h14-16,19H,7-13H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl N-[1-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate?
tert-butyl N-[1-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate has a molecular weight of 327.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1-propan-2-ylazepan-4-yl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 107250478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).