[4-[3-(1-aminododecylideneamino)oxy-3-oxopropyl]phenyl]methyl-tert-butylcarbamic acid

C27H45N3O4 — CID 173210994

IUPAC[4-[3-(1-aminododecylideneamino)oxy-3-oxopropyl]phenyl]methyl-tert-butylcarbamic acid
SMILESCCCCCCCCCCCC(N)=NOC(=O)CCc1ccc(CN(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C27H45N3O4/c1-5-6-7-8-9-10-11-12-13-14-24(28)29-34-25(31)20-19-22-15-17-23(18-16-22)21-30(26(32)33)27(2,3)4/h15-18H,5-14,19-21H2,1-4H3,(H2,28,29)(H,32,33)
InChIKeyGSKBCXKKRBJICP-UHFFFAOYSA-N
MW475.67 g/mol
LogP6.63
Rot. Bonds16

About [4-[3-(1-aminododecylideneamino)oxy-3-oxopropyl]phenyl]methyl-tert-butylcarbamic acid

[4-[3-(1-aminododecylideneamino)oxy-3-oxopropyl]phenyl]methyl-tert-butylcarbamic acid (PubChem CID 173210994) has the molecular formula C27H45N3O4 and a molecular weight of 475.67 g/mol. Its IUPAC name is [4-[3-(1-aminododecylideneamino)oxy-3-oxopropyl]phenyl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-[3-(1-aminododecylideneamino)oxy-3-oxopropyl]phenyl]methyl-tert-butylcarbamic acid
PubChem CID173210994
Molecular FormulaC27H45N3O4
Molecular Weight475.67 g/mol
Exact Mass475.34
IUPAC Name[4-[3-(1-aminododecylideneamino)oxy-3-oxopropyl]phenyl]methyl-tert-butylcarbamic acid
SMILESCCCCCCCCCCCC(N)=NOC(=O)CCc1ccc(CN(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C27H45N3O4/c1-5-6-7-8-9-10-11-12-13-14-24(28)29-34-25(31)20-19-22-15-17-23(18-16-22)21-30(26(32)33)27(2,3)4/h15-18H,5-14,19-21H2,1-4H3,(H2,28,29)(H,32,33)
InChIKeyGSKBCXKKRBJICP-UHFFFAOYSA-N
XLogP6.63
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1-aminododecylideneamino) 3-[4-[(butoxycarbonylamino)methyl]phenyl]propanoate
CID 91364896
2-[4-(2-aminoethyl)phenyl]ethyl-tert-butylcarbamic acid
CID 146598746
carbamoyl-(4-nonylphenyl)carbamic acid
CID 18988894
(4-propylphenyl)methyl decanoate
CID 23119708
1-(4-aminophenyl)nonan-3-one
CID 116605500
benzyl 3-[4-(nonadecylamino)phenyl]propanoate
CID 20525921
2-[4-(dimethylamino)phenyl]ethyl dodecanoate
CID 54169047
2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate
CID 22360656
3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758649
(4-hexadecylphenyl) dodecanoate
CID 70230954
N-[(4-aminophenyl)methyl]-N-cyclopropyloctanamide
CID 43460515
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1-aminododecylideneamino)oxy-3-oxopropyl]phenyl]methyl-tert-butylcarbamic acid?
The IUPAC name of [4-[3-(1-aminododecylideneamino)oxy-3-oxopropyl]phenyl]methyl-tert-butylcarbamic acid (CID 173210994) is [4-[3-(1-aminododecylideneamino)oxy-3-oxopropyl]phenyl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [4-[3-(1-aminododecylideneamino)oxy-3-oxopropyl]phenyl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [4-[3-(1-aminododecylideneamino)oxy-3-oxopropyl]phenyl]methyl-tert-butylcarbamic acid is CCCCCCCCCCCC(N)=NOC(=O)CCc1ccc(CN(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of [4-[3-(1-aminododecylideneamino)oxy-3-oxopropyl]phenyl]methyl-tert-butylcarbamic acid?
The InChIKey is GSKBCXKKRBJICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O4/c1-5-6-7-8-9-10-11-12-13-14-24(28)29-34-25(31)20-19-22-15-17-23(18-16-22)21-30(26(32)33)27(2,3)4/h15-18H,5-14,19-21H2,1-4H3,(H2,28,29)(H,32,33).
What are the key properties of [4-[3-(1-aminododecylideneamino)oxy-3-oxopropyl]phenyl]methyl-tert-butylcarbamic acid?
[4-[3-(1-aminododecylideneamino)oxy-3-oxopropyl]phenyl]methyl-tert-butylcarbamic acid has a molecular weight of 475.67 g/mol, XLogP of 6.63, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1-aminododecylideneamino)oxy-3-oxopropyl]phenyl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 173210994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).