N-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide

C20H29N3O2 — CID 94797188

IUPACN-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESCCNC(=O)CN1CCCN(C(=O)[C@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C20H29N3O2/c1-2-21-19(24)15-22-11-6-12-23(14-13-22)20(25)18-10-5-8-16-7-3-4-9-17(16)18/h3-4,7,9,18H,2,5-6,8,10-15H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyIUNJSGANMIBJGO-SFHVURJKSA-N
MW343.47 g/mol
LogP1.78
Rot. Bonds4

About N-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide

N-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 94797188) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide
PubChem CID94797188
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC NameN-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESCCNC(=O)CN1CCCN(C(=O)[C@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C20H29N3O2/c1-2-21-19(24)15-22-11-6-12-23(14-13-22)20(25)18-10-5-8-16-7-3-4-9-17(16)18/h3-4,7,9,18H,2,5-6,8,10-15H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyIUNJSGANMIBJGO-SFHVURJKSA-N
XLogP1.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(1R)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 95584813
(4-ethylsulfonylpiperazin-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 94416624
[4-(ethylaminomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone;hydrochloride
CID 119647672
(4-methylpiperidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 134062077
[4-(methylamino)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone;hydrochloride
CID 119563339
[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 95346797
[4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 80678102
(4-hydroxy-4-methylpiperidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 80706477
(1-oxo-1,4-thiazinan-4-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 95593666
(4-hydroxy-3-methylpiperidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 114501421
[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 95157079
(4-amino-3-ethylpiperidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 81450521

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide (CID 94797188) is N-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide is CCNC(=O)CN1CCCN(C(=O)[C@H]2CCCc3ccccc32)CC1.
What is the InChIKey of N-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is IUNJSGANMIBJGO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-2-21-19(24)15-22-11-6-12-23(14-13-22)20(25)18-10-5-8-16-7-3-4-9-17(16)18/h3-4,7,9,18H,2,5-6,8,10-15H2,1H3,(H,21,24)/t18-/m0/s1.
What are the key properties of N-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide?
N-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 343.47 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 94797188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).