ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate

C16H32N2O2 — CID 65076013

IUPACethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate
SMILESCCCN1CCCC(NC(C)CC)(C(=O)OCC)CC1
InChIInChI=1S/C16H32N2O2/c1-5-11-18-12-8-9-16(10-13-18,15(19)20-7-3)17-14(4)6-2/h14,17H,5-13H2,1-4H3
InChIKeyUVAQIFSMASNXCV-UHFFFAOYSA-N
MW284.44 g/mol
LogP2.57
Rot. Bonds7

About ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate

ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate (PubChem CID 65076013) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate
PubChem CID65076013
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Nameethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate
SMILESCCCN1CCCC(NC(C)CC)(C(=O)OCC)CC1
InChIInChI=1S/C16H32N2O2/c1-5-11-18-12-8-9-16(10-13-18,15(19)20-7-3)17-14(4)6-2/h14,17H,5-13H2,1-4H3
InChIKeyUVAQIFSMASNXCV-UHFFFAOYSA-N
XLogP2.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-ethyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 60787165
ethyl 4-(butan-2-ylamino)oxepane-4-carboxylate
CID 65079406
ethyl 4-(butan-2-ylamino)piperidine-4-carboxylate
CID 61244108
ethyl 1-(butan-2-ylamino)-4-propylcycloheptane-1-carboxylate
CID 65089169
ethyl 4-(cyclopropylmethylamino)-1-propylpiperidine-4-carboxylate
CID 54894217
ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate
CID 79366738
4-(propan-2-ylamino)-1-propylpiperidine-4-carboxylic acid
CID 43754204
methyl 1-(butan-2-ylamino)cyclooctane-1-carboxylate
CID 54908156
ethyl 4-(cyclohexylamino)-1-ethylazepane-4-carboxylate
CID 65075658
methyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate
CID 65075656
1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid
CID 65075898
ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65084789

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate?
The IUPAC name of ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate (CID 65076013) is ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate.
What is the SMILES notation for ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate?
The canonical SMILES for ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate is CCCN1CCCC(NC(C)CC)(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate?
The InChIKey is UVAQIFSMASNXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-5-11-18-12-8-9-16(10-13-18,15(19)20-7-3)17-14(4)6-2/h14,17H,5-13H2,1-4H3.
What are the key properties of ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate?
ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate has a molecular weight of 284.44 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate is sourced from PubChem (CID 65076013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).