[1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

C23H34N4O3 — CID 92682553

IUPAC[1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCC[C@H]1CN(C(=O)N2CCC(C(=O)N3CCN(CC)CC3)CC2)c2ccccc2O1
InChIInChI=1S/C23H34N4O3/c1-3-19-17-27(20-7-5-6-8-21(20)30-19)23(29)26-11-9-18(10-12-26)22(28)25-15-13-24(4-2)14-16-25/h5-8,18-19H,3-4,9-17H2,1-2H3/t19-/m0/s1
InChIKeyQQAQKPABKJABHC-IBGZPJMESA-N
MW414.55 g/mol
LogP2.66
Rot. Bonds3

About [1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

[1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 92682553) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is [1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID92682553
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name[1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCC[C@H]1CN(C(=O)N2CCC(C(=O)N3CCN(CC)CC3)CC2)c2ccccc2O1
InChIInChI=1S/C23H34N4O3/c1-3-19-17-27(20-7-5-6-8-21(20)30-19)23(29)26-11-9-18(10-12-26)22(28)25-15-13-24(4-2)14-16-25/h5-8,18-19H,3-4,9-17H2,1-2H3/t19-/m0/s1
InChIKeyQQAQKPABKJABHC-IBGZPJMESA-N
XLogP2.66
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-methylpiperidine-4-carboxamide
CID 22521662
[1-(2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 22521172
methyl 2-[[1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carbonyl]amino]benzoate
CID 22521635
N-[(3-bromophenyl)methyl]-1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperidine-4-carboxamide
CID 22521679
[1-(2-chlorobenzoyl)piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 17223445
4-(4-ethylpiperazine-1-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 17080756
1-[(2R)-2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 41023235
(4R)-4-(4-ethylpiperazine-1-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 9351131
1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
CID 92703958
1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 22521712
N-ethyl-4-(4-ethylpiperazine-1-carbonyl)-N-phenylcyclohexane-1-carboxamide
CID 109147543
(4-ethylpiperazin-1-yl)-[1-[(2R)-2-phenylpropyl]piperidin-4-yl]methanone
CID 795735

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (CID 92682553) is [1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is CC[C@H]1CN(C(=O)N2CCC(C(=O)N3CCN(CC)CC3)CC2)c2ccccc2O1.
What is the InChIKey of [1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is QQAQKPABKJABHC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H34N4O3/c1-3-19-17-27(20-7-5-6-8-21(20)30-19)23(29)26-11-9-18(10-12-26)22(28)25-15-13-24(4-2)14-16-25/h5-8,18-19H,3-4,9-17H2,1-2H3/t19-/m0/s1.
What are the key properties of [1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
[1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 414.55 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 92682553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).