propan-2-yl 3-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-3-phenylpropanoate

C27H30N2O5 — CID 43058875

IUPACpropan-2-yl 3-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-3-phenylpropanoate
SMILESCCOc1cc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2)ccc1OCc1cccnc1
InChIInChI=1S/C27H30N2O5/c1-4-32-25-15-22(12-13-24(25)33-18-20-9-8-14-28-17-20)27(31)29-23(16-26(30)34-19(2)3)21-10-6-5-7-11-21/h5-15,17,19,23H,4,16,18H2,1-3H3,(H,29,31)
InChIKeyYXSQTOHQCLSABY-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.87
Rot. Bonds11

About propan-2-yl 3-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-3-phenylpropanoate

propan-2-yl 3-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-3-phenylpropanoate (PubChem CID 43058875) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is propan-2-yl 3-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-3-phenylpropanoate
PubChem CID43058875
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Namepropan-2-yl 3-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-3-phenylpropanoate
SMILESCCOc1cc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2)ccc1OCc1cccnc1
InChIInChI=1S/C27H30N2O5/c1-4-32-25-15-22(12-13-24(25)33-18-20-9-8-14-28-17-20)27(31)29-23(16-26(30)34-19(2)3)21-10-6-5-7-11-21/h5-15,17,19,23H,4,16,18H2,1-3H3,(H,29,31)
InChIKeyYXSQTOHQCLSABY-UHFFFAOYSA-N
XLogP4.87
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-4-methylpentanoic acid
CID 119363379
3-ethoxy-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(pyridin-3-ylmethoxy)benzamide
CID 30837367
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]pyridine-3-carbohydrazide
CID 39270460
4-ethoxy-N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-3-methoxybenzohydrazide
CID 30837646
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-3,4-dimethoxybenzohydrazide
CID 55576480
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-ethoxy-4-(pyridin-3-ylmethoxy)benzamide
CID 55575692
propan-2-yl 3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate
CID 46483434
3,4-diethoxy-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]benzamide
CID 46426672
3-ethoxy-N-(2-phenylphenyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 39676638
N-benzyl-3-ethoxy-N-propan-2-yl-4-(pyridin-3-ylmethoxy)benzamide
CID 52663723
N-[3-oxo-1-phenyl-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethylamino]propyl]benzamide
CID 55693376
3,4-diethoxy-N-[3-(pyridin-3-ylmethoxy)phenyl]benzamide
CID 60520684

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl 3-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-3-phenylpropanoate (CID 43058875) is propan-2-yl 3-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 3-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 3-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-3-phenylpropanoate is CCOc1cc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2)ccc1OCc1cccnc1.
What is the InChIKey of propan-2-yl 3-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-3-phenylpropanoate?
The InChIKey is YXSQTOHQCLSABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-4-32-25-15-22(12-13-24(25)33-18-20-9-8-14-28-17-20)27(31)29-23(16-26(30)34-19(2)3)21-10-6-5-7-11-21/h5-15,17,19,23H,4,16,18H2,1-3H3,(H,29,31).
What are the key properties of propan-2-yl 3-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-3-phenylpropanoate?
propan-2-yl 3-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-3-phenylpropanoate has a molecular weight of 462.55 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 43058875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).