1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane

C16H33N3 — CID 64944188

IUPAC1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESCCN1CCC(CN2CCCNC(CC(C)C)C2)C1
InChIInChI=1S/C16H33N3/c1-4-18-9-6-15(11-18)12-19-8-5-7-17-16(13-19)10-14(2)3/h14-17H,4-13H2,1-3H3
InChIKeyMDJNQTBHSGUDTF-UHFFFAOYSA-N
MW267.46 g/mol
LogP2.04
Rot. Bonds5

About 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane

1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 64944188) has the molecular formula C16H33N3 and a molecular weight of 267.46 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane
PubChem CID64944188
Molecular FormulaC16H33N3
Molecular Weight267.46 g/mol
Exact Mass267.27
IUPAC Name1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESCCN1CCC(CN2CCCNC(CC(C)C)C2)C1
InChIInChI=1S/C16H33N3/c1-4-18-9-6-15(11-18)12-19-8-5-7-17-16(13-19)10-14(2)3/h14-17H,4-13H2,1-3H3
InChIKeyMDJNQTBHSGUDTF-UHFFFAOYSA-N
XLogP2.04
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane
CID 64950927
1-[(1-ethylpiperidin-4-yl)methyl]-3-propyl-1,4-diazepane
CID 64949336
1-(cyclopropylmethyl)-3-ethyl-1,4-diazepane
CID 64872296
1-(cyclobutylmethyl)-3-ethyl-1,4-diazepane
CID 64942557
1-ethyl-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidine
CID 167479940
3-ethyl-1-[(1-ethylpiperidin-4-yl)methyl]piperazine
CID 64952931
1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane
CID 107901910
1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane
CID 81113598
1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
CID 114095560
1-hexan-3-yl-3-(2-methylpropyl)-1,4-diazepane
CID 64950940
1-ethyl-3-propan-2-yl-1,4-diazepane
CID 64857058
(3S)-1-ethyl-3-propan-2-yl-1,4-diazepane
CID 94982687

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane (CID 64944188) is 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane is CCN1CCC(CN2CCCNC(CC(C)C)C2)C1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is MDJNQTBHSGUDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3/c1-4-18-9-6-15(11-18)12-19-8-5-7-17-16(13-19)10-14(2)3/h14-17H,4-13H2,1-3H3.
What are the key properties of 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane?
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 267.46 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 64944188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).