4-(2-aminoethyl)-N-tert-butyl-1,4-diazepane-1-carboxamide

C12H26N4O — CID 43252387

IUPAC4-(2-aminoethyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(CCN)CC1
InChIInChI=1S/C12H26N4O/c1-12(2,3)14-11(17)16-7-4-6-15(8-5-13)9-10-16/h4-10,13H2,1-3H3,(H,14,17)
InChIKeyRKEVIDUCOJWXKL-UHFFFAOYSA-N
MW242.37 g/mol
LogP0.46
Rot. Bonds2

About 4-(2-aminoethyl)-N-tert-butyl-1,4-diazepane-1-carboxamide

4-(2-aminoethyl)-N-tert-butyl-1,4-diazepane-1-carboxamide (PubChem CID 43252387) has the molecular formula C12H26N4O and a molecular weight of 242.37 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-tert-butyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-aminoethyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
PubChem CID43252387
Molecular FormulaC12H26N4O
Molecular Weight242.37 g/mol
Exact Mass242.21
IUPAC Name4-(2-aminoethyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(CCN)CC1
InChIInChI=1S/C12H26N4O/c1-12(2,3)14-11(17)16-7-4-6-15(8-5-13)9-10-16/h4-10,13H2,1-3H3,(H,14,17)
InChIKeyRKEVIDUCOJWXKL-UHFFFAOYSA-N
XLogP0.46
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113104934
ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
CID 43252392
4-(4-aminobutyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 43252419
4-(2-aminoethyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 43252398
N-tert-butyl-4-pentanoyl-1,4-diazepane-1-carboxamide
CID 110811353
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]pentan-1-one
CID 43251686
4-(2-aminoethyl)-N-prop-2-ynylpiperazine-1-carboxamide
CID 82508126
4-(2-aminoethyl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 43252394
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-cyclopropylpropan-1-one
CID 83146972
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]acetamide
CID 43252657
N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811839

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-tert-butyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-aminoethyl)-N-tert-butyl-1,4-diazepane-1-carboxamide (CID 43252387) is 4-(2-aminoethyl)-N-tert-butyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-aminoethyl)-N-tert-butyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-aminoethyl)-N-tert-butyl-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)N1CCCN(CCN)CC1.
What is the InChIKey of 4-(2-aminoethyl)-N-tert-butyl-1,4-diazepane-1-carboxamide?
The InChIKey is RKEVIDUCOJWXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O/c1-12(2,3)14-11(17)16-7-4-6-15(8-5-13)9-10-16/h4-10,13H2,1-3H3,(H,14,17).
What are the key properties of 4-(2-aminoethyl)-N-tert-butyl-1,4-diazepane-1-carboxamide?
4-(2-aminoethyl)-N-tert-butyl-1,4-diazepane-1-carboxamide has a molecular weight of 242.37 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N-tert-butyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 43252387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).