N-[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethynyl]phenyl]formamide

C27H25N5O3 — CID 123501768

IUPACN-[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethynyl]phenyl]formamide
SMILESCN(C)CCOc1cc(C#Cc2ccccc2NC=O)nc(C#Cc2ccccc2NC(N)=O)c1
InChIInChI=1S/C27H25N5O3/c1-32(2)15-16-35-24-17-22(13-11-20-7-3-5-9-25(20)29-19-33)30-23(18-24)14-12-21-8-4-6-10-26(21)31-27(28)34/h3-10,17-19H,15-16H2,1-2H3,(H,29,33)(H3,28,31,34)
InChIKeyNBOQHZNMMNQXNI-UHFFFAOYSA-N
MW467.53 g/mol
LogP2.88
Rot. Bonds7

About N-[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethynyl]phenyl]formamide

N-[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethynyl]phenyl]formamide (PubChem CID 123501768) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethynyl]phenyl]formamide.

Molecular Properties

Compound NameN-[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethynyl]phenyl]formamide
PubChem CID123501768
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC NameN-[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethynyl]phenyl]formamide
SMILESCN(C)CCOc1cc(C#Cc2ccccc2NC=O)nc(C#Cc2ccccc2NC(N)=O)c1
InChIInChI=1S/C27H25N5O3/c1-32(2)15-16-35-24-17-22(13-11-20-7-3-5-9-25(20)29-19-33)30-23(18-24)14-12-21-8-4-6-10-26(21)31-27(28)34/h3-10,17-19H,15-16H2,1-2H3,(H,29,33)(H3,28,31,34)
InChIKeyNBOQHZNMMNQXNI-UHFFFAOYSA-N
XLogP2.88
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(dimethylamino)ethoxy]phenyl]methylurea
CID 91413450
methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate
CID 44521601
[2-(3-hydroxyprop-1-ynyl)phenyl]urea
CID 60803594
[2-[2-(2-chlorophenyl)ethynyl]phenyl]urea
CID 102421209
3-amino-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylpropanamide
CID 119844203
[4-[2-(dimethylamino)ethoxy]anilino]urea
CID 144637882
3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea
CID 78839739
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynamide
CID 170473957
N-methyl-N-(2-phenoxyethyl)formamide
CID 64992361
3-(carbamoylamino)-N-[2-(4-methoxyphenoxy)ethyl]-N-methylbenzamide
CID 9225229
5-[2-(dimethylamino)ethoxy]pyridine-3-carboxylic acid
CID 4738593

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethynyl]phenyl]formamide?
The IUPAC name of N-[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethynyl]phenyl]formamide (CID 123501768) is N-[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethynyl]phenyl]formamide.
What is the SMILES notation for N-[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethynyl]phenyl]formamide?
The canonical SMILES for N-[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethynyl]phenyl]formamide is CN(C)CCOc1cc(C#Cc2ccccc2NC=O)nc(C#Cc2ccccc2NC(N)=O)c1.
What is the InChIKey of N-[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethynyl]phenyl]formamide?
The InChIKey is NBOQHZNMMNQXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-32(2)15-16-35-24-17-22(13-11-20-7-3-5-9-25(20)29-19-33)30-23(18-24)14-12-21-8-4-6-10-26(21)31-27(28)34/h3-10,17-19H,15-16H2,1-2H3,(H,29,33)(H3,28,31,34).
What are the key properties of N-[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethynyl]phenyl]formamide?
N-[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethynyl]phenyl]formamide has a molecular weight of 467.53 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[6-[2-[2-(carbamoylamino)phenyl]ethynyl]-4-[2-(dimethylamino)ethoxy]-2-pyridinyl]ethynyl]phenyl]formamide is sourced from PubChem (CID 123501768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).