methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate

C14H20N2O4 — CID 9075566

IUPACmethyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate
SMILESCCCCOc1ccc(/C=N\NC(=O)OC)cc1OC
InChIInChI=1S/C14H20N2O4/c1-4-5-8-20-12-7-6-11(9-13(12)18-2)10-15-16-14(17)19-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,17)/b15-10-
InChIKeyNAKWGRQUKLPKNJ-GDNBJRDFSA-N
MW280.32 g/mol
LogP2.56
Rot. Bonds7

About methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate

methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate (PubChem CID 9075566) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate
PubChem CID9075566
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate
SMILESCCCCOc1ccc(/C=N\NC(=O)OC)cc1OC
InChIInChI=1S/C14H20N2O4/c1-4-5-8-20-12-7-6-11(9-13(12)18-2)10-15-16-14(17)19-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,17)/b15-10-
InChIKeyNAKWGRQUKLPKNJ-GDNBJRDFSA-N
XLogP2.56
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110536766
[(4-hexoxy-3-methoxyphenyl)methylideneamino]urea
CID 84903812
[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea
CID 10812700
methyl N-[(E)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamate
CID 6910037
4-ethoxy-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]benzamide
CID 17373127
methyl N-[[4-[3-(3,4-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylideneamino]carbamate
CID 3633129
N-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515387
ethyl N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 2590100
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]pentanamide
CID 5381106
N-ethyl-N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]oxamide
CID 8989083
1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea
CID 6003195
N-(4-butoxyphenyl)-N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 8900859

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate (CID 9075566) is methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate is CCCCOc1ccc(/C=N\NC(=O)OC)cc1OC.
What is the InChIKey of methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate?
The InChIKey is NAKWGRQUKLPKNJ-GDNBJRDFSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-5-8-20-12-7-6-11(9-13(12)18-2)10-15-16-14(17)19-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,17)/b15-10-.
What are the key properties of methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate?
methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate has a molecular weight of 280.32 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 9075566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).