(1-aminododecylideneamino) 3-[4-[(butoxycarbonylamino)methyl]phenyl]propanoate

C27H45N3O4 — CID 91364896

IUPAC(1-aminododecylideneamino) 3-[4-[(butoxycarbonylamino)methyl]phenyl]propanoate
SMILESCCCCCCCCCCCC(N)=NOC(=O)CCc1ccc(CNC(=O)OCCCC)cc1
InChIInChI=1S/C27H45N3O4/c1-3-5-7-8-9-10-11-12-13-14-25(28)30-34-26(31)20-19-23-15-17-24(18-16-23)22-29-27(32)33-21-6-4-2/h15-18H,3-14,19-22H2,1-2H3,(H2,28,30)(H,29,32)
InChIKeyZGLOKJNMNVHNIP-UHFFFAOYSA-N
MW475.67 g/mol
LogP6.38
Rot. Bonds19

About (1-aminododecylideneamino) 3-[4-[(butoxycarbonylamino)methyl]phenyl]propanoate

(1-aminododecylideneamino) 3-[4-[(butoxycarbonylamino)methyl]phenyl]propanoate (PubChem CID 91364896) has the molecular formula C27H45N3O4 and a molecular weight of 475.67 g/mol. Its IUPAC name is (1-aminododecylideneamino) 3-[4-[(butoxycarbonylamino)methyl]phenyl]propanoate.

Molecular Properties

Compound Name(1-aminododecylideneamino) 3-[4-[(butoxycarbonylamino)methyl]phenyl]propanoate
PubChem CID91364896
Molecular FormulaC27H45N3O4
Molecular Weight475.67 g/mol
Exact Mass475.34
IUPAC Name(1-aminododecylideneamino) 3-[4-[(butoxycarbonylamino)methyl]phenyl]propanoate
SMILESCCCCCCCCCCCC(N)=NOC(=O)CCc1ccc(CNC(=O)OCCCC)cc1
InChIInChI=1S/C27H45N3O4/c1-3-5-7-8-9-10-11-12-13-14-25(28)30-34-26(31)20-19-23-15-17-24(18-16-23)22-29-27(32)33-21-6-4-2/h15-18H,3-14,19-22H2,1-2H3,(H2,28,30)(H,29,32)
InChIKeyZGLOKJNMNVHNIP-UHFFFAOYSA-N
XLogP6.38
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 56.38
H-Bond Donors ≤ 52
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': '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

[4-[3-(1-aminododecylideneamino)oxy-3-oxopropyl]phenyl]methyl-tert-butylcarbamic acid
CID 173210994
butyl N-[(4-hydroxyphenyl)methyl]carbamate
CID 67634230
3-(3-phenylpropanoyloxy)propyl 8-[3-(benzylcarbamoyloxy)propoxycarbonylamino]octanoate
CID 161255572
propyl N-[[4-(2-aminoethyl)phenyl]methyl]carbamate
CID 112738600
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
3-[[3-[[3-(3-phenylpropanoyloxy)propoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl 3-phenylpropanoate
CID 159969461
butyl N-(5-phenylpentyl)carbamate
CID 69404409
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949
decyl N-(4-phenylbutyl)carbamate
CID 101211373
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523

Frequently Asked Questions

What is the IUPAC name of (1-aminododecylideneamino) 3-[4-[(butoxycarbonylamino)methyl]phenyl]propanoate?
The IUPAC name of (1-aminododecylideneamino) 3-[4-[(butoxycarbonylamino)methyl]phenyl]propanoate (CID 91364896) is (1-aminododecylideneamino) 3-[4-[(butoxycarbonylamino)methyl]phenyl]propanoate.
What is the SMILES notation for (1-aminododecylideneamino) 3-[4-[(butoxycarbonylamino)methyl]phenyl]propanoate?
The canonical SMILES for (1-aminododecylideneamino) 3-[4-[(butoxycarbonylamino)methyl]phenyl]propanoate is CCCCCCCCCCCC(N)=NOC(=O)CCc1ccc(CNC(=O)OCCCC)cc1.
What is the InChIKey of (1-aminododecylideneamino) 3-[4-[(butoxycarbonylamino)methyl]phenyl]propanoate?
The InChIKey is ZGLOKJNMNVHNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O4/c1-3-5-7-8-9-10-11-12-13-14-25(28)30-34-26(31)20-19-23-15-17-24(18-16-23)22-29-27(32)33-21-6-4-2/h15-18H,3-14,19-22H2,1-2H3,(H2,28,30)(H,29,32).
What are the key properties of (1-aminododecylideneamino) 3-[4-[(butoxycarbonylamino)methyl]phenyl]propanoate?
(1-aminododecylideneamino) 3-[4-[(butoxycarbonylamino)methyl]phenyl]propanoate has a molecular weight of 475.67 g/mol, XLogP of 6.38, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminododecylideneamino) 3-[4-[(butoxycarbonylamino)methyl]phenyl]propanoate is sourced from PubChem (CID 91364896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).