N-[4-[1-[2-[ethyl-[2-(3-fluoro-N-propylanilino)ethyl]amino]-4-pyridinyl]piperidin-4-yl]butyl]-N-methylprop-2-enamide

C31H46FN5O — CID 171539866

IUPACN-[4-[1-[2-[ethyl-[2-(3-fluoro-N-propylanilino)ethyl]amino]-4-pyridinyl]piperidin-4-yl]butyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCCCC1CCN(c2ccnc(N(CC)CCN(CCC)c3cccc(F)c3)c2)CC1
InChIInChI=1S/C31H46FN5O/c1-5-18-36(28-13-10-12-27(32)24-28)23-22-35(7-3)30-25-29(14-17-33-30)37-20-15-26(16-21-37)11-8-9-19-34(4)31(38)6-2/h6,10,12-14,17,24-26H,2,5,7-9,11,15-16,18-23H2,1,3-4H3
InChIKeyLTQJCKSFFZHRAR-UHFFFAOYSA-N
MW523.74 g/mol
LogP5.99
Rot. Bonds15

About N-[4-[1-[2-[ethyl-[2-(3-fluoro-N-propylanilino)ethyl]amino]-4-pyridinyl]piperidin-4-yl]butyl]-N-methylprop-2-enamide

N-[4-[1-[2-[ethyl-[2-(3-fluoro-N-propylanilino)ethyl]amino]-4-pyridinyl]piperidin-4-yl]butyl]-N-methylprop-2-enamide (PubChem CID 171539866) has the molecular formula C31H46FN5O and a molecular weight of 523.74 g/mol. Its IUPAC name is N-[4-[1-[2-[ethyl-[2-(3-fluoro-N-propylanilino)ethyl]amino]-4-pyridinyl]piperidin-4-yl]butyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[1-[2-[ethyl-[2-(3-fluoro-N-propylanilino)ethyl]amino]-4-pyridinyl]piperidin-4-yl]butyl]-N-methylprop-2-enamide
PubChem CID171539866
Molecular FormulaC31H46FN5O
Molecular Weight523.74 g/mol
Exact Mass523.37
IUPAC NameN-[4-[1-[2-[ethyl-[2-(3-fluoro-N-propylanilino)ethyl]amino]-4-pyridinyl]piperidin-4-yl]butyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCCCC1CCN(c2ccnc(N(CC)CCN(CCC)c3cccc(F)c3)c2)CC1
InChIInChI=1S/C31H46FN5O/c1-5-18-36(28-13-10-12-27(32)24-28)23-22-35(7-3)30-25-29(14-17-33-30)37-20-15-26(16-21-37)11-8-9-19-34(4)31(38)6-2/h6,10,12-14,17,24-26H,2,5,7-9,11,15-16,18-23H2,1,3-4H3
InChIKeyLTQJCKSFFZHRAR-UHFFFAOYSA-N
XLogP5.99
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.74
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-methyl-N-[2-[1-(4-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]ethyl]aniline
CID 171539586
3-[ethyl-[4-(4-methylcyclohexyl)butyl]amino]benzoic acid
CID 59545235
2-[ethyl(propyl)amino]pyridine-4-carboxylic acid
CID 43269021
N-methyl-N-[3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide
CID 134245407
2-[cyclopropylmethyl(propyl)amino]pyridine-4-carboxylic acid
CID 61443100
(2R)-2-amino-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]butanamide
CID 99697299
N-[4-[4-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-propan-2-ylamino]-4-pyridinyl]piperazin-1-yl]butyl]prop-2-enamide
CID 171540232
1-cyclopentyl-2-(N-ethyl-3-fluoroanilino)ethanone
CID 104750265
1-ethyl-3-(3-fluorophenyl)-1,3-dimethylurea
CID 116655437
N,N-dimethyl-2-[[[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 110049598
N-butyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 109216191
4-(4-benzylpiperidin-1-yl)-N,N-diethylpyridine-2-carboxamide
CID 109216380

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-[ethyl-[2-(3-fluoro-N-propylanilino)ethyl]amino]-4-pyridinyl]piperidin-4-yl]butyl]-N-methylprop-2-enamide?
The IUPAC name of N-[4-[1-[2-[ethyl-[2-(3-fluoro-N-propylanilino)ethyl]amino]-4-pyridinyl]piperidin-4-yl]butyl]-N-methylprop-2-enamide (CID 171539866) is N-[4-[1-[2-[ethyl-[2-(3-fluoro-N-propylanilino)ethyl]amino]-4-pyridinyl]piperidin-4-yl]butyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[4-[1-[2-[ethyl-[2-(3-fluoro-N-propylanilino)ethyl]amino]-4-pyridinyl]piperidin-4-yl]butyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[4-[1-[2-[ethyl-[2-(3-fluoro-N-propylanilino)ethyl]amino]-4-pyridinyl]piperidin-4-yl]butyl]-N-methylprop-2-enamide is C=CC(=O)N(C)CCCCC1CCN(c2ccnc(N(CC)CCN(CCC)c3cccc(F)c3)c2)CC1.
What is the InChIKey of N-[4-[1-[2-[ethyl-[2-(3-fluoro-N-propylanilino)ethyl]amino]-4-pyridinyl]piperidin-4-yl]butyl]-N-methylprop-2-enamide?
The InChIKey is LTQJCKSFFZHRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46FN5O/c1-5-18-36(28-13-10-12-27(32)24-28)23-22-35(7-3)30-25-29(14-17-33-30)37-20-15-26(16-21-37)11-8-9-19-34(4)31(38)6-2/h6,10,12-14,17,24-26H,2,5,7-9,11,15-16,18-23H2,1,3-4H3.
What are the key properties of N-[4-[1-[2-[ethyl-[2-(3-fluoro-N-propylanilino)ethyl]amino]-4-pyridinyl]piperidin-4-yl]butyl]-N-methylprop-2-enamide?
N-[4-[1-[2-[ethyl-[2-(3-fluoro-N-propylanilino)ethyl]amino]-4-pyridinyl]piperidin-4-yl]butyl]-N-methylprop-2-enamide has a molecular weight of 523.74 g/mol, XLogP of 5.99, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-[ethyl-[2-(3-fluoro-N-propylanilino)ethyl]amino]-4-pyridinyl]piperidin-4-yl]butyl]-N-methylprop-2-enamide is sourced from PubChem (CID 171539866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).