N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(3-phenylprop-2-enoylamino)propanamide

C27H29N3O4 — CID 55933181

IUPACN-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(3-phenylprop-2-enoylamino)propanamide
SMILESCOc1cc(C(C)NC(=O)C(C)NC(=O)C=Cc2ccccc2)ccc1OCc1ccncc1
InChIInChI=1S/C27H29N3O4/c1-19(30-27(32)20(2)29-26(31)12-9-21-7-5-4-6-8-21)23-10-11-24(25(17-23)33-3)34-18-22-13-15-28-16-14-22/h4-17,19-20H,18H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyVRQQMBJHMXHOOE-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.06
Rot. Bonds10

About N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(3-phenylprop-2-enoylamino)propanamide

N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(3-phenylprop-2-enoylamino)propanamide (PubChem CID 55933181) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(3-phenylprop-2-enoylamino)propanamide.

Molecular Properties

Compound NameN-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(3-phenylprop-2-enoylamino)propanamide
PubChem CID55933181
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC NameN-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(3-phenylprop-2-enoylamino)propanamide
SMILESCOc1cc(C(C)NC(=O)C(C)NC(=O)C=Cc2ccccc2)ccc1OCc1ccncc1
InChIInChI=1S/C27H29N3O4/c1-19(30-27(32)20(2)29-26(31)12-9-21-7-5-4-6-8-21)23-10-11-24(25(17-23)33-3)34-18-22-13-15-28-16-14-22/h4-17,19-20H,18H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyVRQQMBJHMXHOOE-UHFFFAOYSA-N
XLogP4.06
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86933705
2-iodo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]benzamide
CID 55808073
(Z)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methylpent-2-enamide
CID 51123778
1-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119852194
2-(3-methoxyphenyl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]acetamide
CID 55806619
N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride
CID 119852198
4-amino-N-[1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]butanamide
CID 119288244
2-amino-3-methoxy-N-[1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]propanamide;hydrochloride
CID 120986679
5-chloro-2-methoxy-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]benzamide
CID 55807881
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315161
4-(4-chlorophenyl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]butanamide
CID 55807066
N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 55807945

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(3-phenylprop-2-enoylamino)propanamide?
The IUPAC name of N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(3-phenylprop-2-enoylamino)propanamide (CID 55933181) is N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(3-phenylprop-2-enoylamino)propanamide.
What is the SMILES notation for N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(3-phenylprop-2-enoylamino)propanamide?
The canonical SMILES for N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(3-phenylprop-2-enoylamino)propanamide is COc1cc(C(C)NC(=O)C(C)NC(=O)C=Cc2ccccc2)ccc1OCc1ccncc1.
What is the InChIKey of N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(3-phenylprop-2-enoylamino)propanamide?
The InChIKey is VRQQMBJHMXHOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-19(30-27(32)20(2)29-26(31)12-9-21-7-5-4-6-8-21)23-10-11-24(25(17-23)33-3)34-18-22-13-15-28-16-14-22/h4-17,19-20H,18H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(3-phenylprop-2-enoylamino)propanamide?
N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(3-phenylprop-2-enoylamino)propanamide has a molecular weight of 459.55 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-(3-phenylprop-2-enoylamino)propanamide is sourced from PubChem (CID 55933181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).