(2S)-5-[C-ethyl-N-[(Z)-4-methylpent-2-en-3-yl]carbonimidoyl]-2-propan-2-yl-3,6-dihydro-2H-pyran-4-amine

C17H30N2O — CID 170052870

IUPAC(2S)-5-[C-ethyl-N-[(Z)-4-methylpent-2-en-3-yl]carbonimidoyl]-2-propan-2-yl-3,6-dihydro-2H-pyran-4-amine
SMILESC/C=C(\N=C(/CC)C1=C(N)C[C@@H](C(C)C)OC1)C(C)C
InChIInChI=1S/C17H30N2O/c1-7-15(11(3)4)19-16(8-2)13-10-20-17(12(5)6)9-14(13)18/h7,11-12,17H,8-10,18H2,1-6H3/b15-7-,19-16+/t17-/m0/s1
InChIKeyLMWZOCUJLVSRDS-QHNVRHOVSA-N
MW278.44 g/mol
LogP4.05
Rot. Bonds5

About (2S)-5-[C-ethyl-N-[(Z)-4-methylpent-2-en-3-yl]carbonimidoyl]-2-propan-2-yl-3,6-dihydro-2H-pyran-4-amine

(2S)-5-[C-ethyl-N-[(Z)-4-methylpent-2-en-3-yl]carbonimidoyl]-2-propan-2-yl-3,6-dihydro-2H-pyran-4-amine (PubChem CID 170052870) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is (2S)-5-[C-ethyl-N-[(Z)-4-methylpent-2-en-3-yl]carbonimidoyl]-2-propan-2-yl-3,6-dihydro-2H-pyran-4-amine.

Molecular Properties

Compound Name(2S)-5-[C-ethyl-N-[(Z)-4-methylpent-2-en-3-yl]carbonimidoyl]-2-propan-2-yl-3,6-dihydro-2H-pyran-4-amine
PubChem CID170052870
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name(2S)-5-[C-ethyl-N-[(Z)-4-methylpent-2-en-3-yl]carbonimidoyl]-2-propan-2-yl-3,6-dihydro-2H-pyran-4-amine
SMILESC/C=C(\N=C(/CC)C1=C(N)C[C@@H](C(C)C)OC1)C(C)C
InChIInChI=1S/C17H30N2O/c1-7-15(11(3)4)19-16(8-2)13-10-20-17(12(5)6)9-14(13)18/h7,11-12,17H,8-10,18H2,1-6H3/b15-7-,19-16+/t17-/m0/s1
InChIKeyLMWZOCUJLVSRDS-QHNVRHOVSA-N
XLogP4.05
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[C-ethyl-N-[(Z)-4-methylpent-2-en-3-yl]carbonimidoyl]-2-propan-2-yl-3,6-dihydro-2H-pyran-4-amine?
The IUPAC name of (2S)-5-[C-ethyl-N-[(Z)-4-methylpent-2-en-3-yl]carbonimidoyl]-2-propan-2-yl-3,6-dihydro-2H-pyran-4-amine (CID 170052870) is (2S)-5-[C-ethyl-N-[(Z)-4-methylpent-2-en-3-yl]carbonimidoyl]-2-propan-2-yl-3,6-dihydro-2H-pyran-4-amine.
What is the SMILES notation for (2S)-5-[C-ethyl-N-[(Z)-4-methylpent-2-en-3-yl]carbonimidoyl]-2-propan-2-yl-3,6-dihydro-2H-pyran-4-amine?
The canonical SMILES for (2S)-5-[C-ethyl-N-[(Z)-4-methylpent-2-en-3-yl]carbonimidoyl]-2-propan-2-yl-3,6-dihydro-2H-pyran-4-amine is C/C=C(\N=C(/CC)C1=C(N)C[C@@H](C(C)C)OC1)C(C)C.
What is the InChIKey of (2S)-5-[C-ethyl-N-[(Z)-4-methylpent-2-en-3-yl]carbonimidoyl]-2-propan-2-yl-3,6-dihydro-2H-pyran-4-amine?
The InChIKey is LMWZOCUJLVSRDS-QHNVRHOVSA-N. The full InChI is InChI=1S/C17H30N2O/c1-7-15(11(3)4)19-16(8-2)13-10-20-17(12(5)6)9-14(13)18/h7,11-12,17H,8-10,18H2,1-6H3/b15-7-,19-16+/t17-/m0/s1.
What are the key properties of (2S)-5-[C-ethyl-N-[(Z)-4-methylpent-2-en-3-yl]carbonimidoyl]-2-propan-2-yl-3,6-dihydro-2H-pyran-4-amine?
(2S)-5-[C-ethyl-N-[(Z)-4-methylpent-2-en-3-yl]carbonimidoyl]-2-propan-2-yl-3,6-dihydro-2H-pyran-4-amine has a molecular weight of 278.44 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[C-ethyl-N-[(Z)-4-methylpent-2-en-3-yl]carbonimidoyl]-2-propan-2-yl-3,6-dihydro-2H-pyran-4-amine is sourced from PubChem (CID 170052870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).