N-hydroxy-N-methyl-2-[(Z)-(4-propan-2-yl-1,4-diazepan-2-ylidene)methyl]prop-2-enamide

C13H23N3O2 — CID 169145813

IUPACN-hydroxy-N-methyl-2-[(Z)-(4-propan-2-yl-1,4-diazepan-2-ylidene)methyl]prop-2-enamide
SMILESC=C(/C=C1/CN(C(C)C)CCCN1)C(=O)N(C)O
InChIInChI=1S/C13H23N3O2/c1-10(2)16-7-5-6-14-12(9-16)8-11(3)13(17)15(4)18/h8,10,14,18H,3,5-7,9H2,1-2,4H3/b12-8-
InChIKeyAXDQIRKHAIOSFX-WQLSENKSSA-N
MW253.35 g/mol
LogP0.98
Rot. Bonds3

About N-hydroxy-N-methyl-2-[(Z)-(4-propan-2-yl-1,4-diazepan-2-ylidene)methyl]prop-2-enamide

N-hydroxy-N-methyl-2-[(Z)-(4-propan-2-yl-1,4-diazepan-2-ylidene)methyl]prop-2-enamide (PubChem CID 169145813) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is N-hydroxy-N-methyl-2-[(Z)-(4-propan-2-yl-1,4-diazepan-2-ylidene)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-hydroxy-N-methyl-2-[(Z)-(4-propan-2-yl-1,4-diazepan-2-ylidene)methyl]prop-2-enamide
PubChem CID169145813
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC NameN-hydroxy-N-methyl-2-[(Z)-(4-propan-2-yl-1,4-diazepan-2-ylidene)methyl]prop-2-enamide
SMILESC=C(/C=C1/CN(C(C)C)CCCN1)C(=O)N(C)O
InChIInChI=1S/C13H23N3O2/c1-10(2)16-7-5-6-14-12(9-16)8-11(3)13(17)15(4)18/h8,10,14,18H,3,5-7,9H2,1-2,4H3/b12-8-
InChIKeyAXDQIRKHAIOSFX-WQLSENKSSA-N
XLogP0.98
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-methyl-2-[(Z)-(4-propan-2-yl-1,4-diazepan-2-ylidene)methyl]prop-2-enamide?
The IUPAC name of N-hydroxy-N-methyl-2-[(Z)-(4-propan-2-yl-1,4-diazepan-2-ylidene)methyl]prop-2-enamide (CID 169145813) is N-hydroxy-N-methyl-2-[(Z)-(4-propan-2-yl-1,4-diazepan-2-ylidene)methyl]prop-2-enamide.
What is the SMILES notation for N-hydroxy-N-methyl-2-[(Z)-(4-propan-2-yl-1,4-diazepan-2-ylidene)methyl]prop-2-enamide?
The canonical SMILES for N-hydroxy-N-methyl-2-[(Z)-(4-propan-2-yl-1,4-diazepan-2-ylidene)methyl]prop-2-enamide is C=C(/C=C1/CN(C(C)C)CCCN1)C(=O)N(C)O.
What is the InChIKey of N-hydroxy-N-methyl-2-[(Z)-(4-propan-2-yl-1,4-diazepan-2-ylidene)methyl]prop-2-enamide?
The InChIKey is AXDQIRKHAIOSFX-WQLSENKSSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-10(2)16-7-5-6-14-12(9-16)8-11(3)13(17)15(4)18/h8,10,14,18H,3,5-7,9H2,1-2,4H3/b12-8-.
What are the key properties of N-hydroxy-N-methyl-2-[(Z)-(4-propan-2-yl-1,4-diazepan-2-ylidene)methyl]prop-2-enamide?
N-hydroxy-N-methyl-2-[(Z)-(4-propan-2-yl-1,4-diazepan-2-ylidene)methyl]prop-2-enamide has a molecular weight of 253.35 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-methyl-2-[(Z)-(4-propan-2-yl-1,4-diazepan-2-ylidene)methyl]prop-2-enamide is sourced from PubChem (CID 169145813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).