N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-[1-(3-methoxy-4-pyridinyl)ethylamino]propanamide

C21H29FN4O2 — CID 166236831

IUPACN-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-[1-(3-methoxy-4-pyridinyl)ethylamino]propanamide
SMILESCOc1cnccc1C(C)NCCC(=O)Nc1ccc(N(C)C(C)C)c(F)c1
InChIInChI=1S/C21H29FN4O2/c1-14(2)26(4)19-7-6-16(12-18(19)22)25-21(27)9-11-24-15(3)17-8-10-23-13-20(17)28-5/h6-8,10,12-15,24H,9,11H2,1-5H3,(H,25,27)
InChIKeyFASRQDHULGHMCC-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.75
Rot. Bonds9

About N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-[1-(3-methoxy-4-pyridinyl)ethylamino]propanamide

N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-[1-(3-methoxy-4-pyridinyl)ethylamino]propanamide (PubChem CID 166236831) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-[1-(3-methoxy-4-pyridinyl)ethylamino]propanamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-[1-(3-methoxy-4-pyridinyl)ethylamino]propanamide
PubChem CID166236831
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC NameN-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-[1-(3-methoxy-4-pyridinyl)ethylamino]propanamide
SMILESCOc1cnccc1C(C)NCCC(=O)Nc1ccc(N(C)C(C)C)c(F)c1
InChIInChI=1S/C21H29FN4O2/c1-14(2)26(4)19-7-6-16(12-18(19)22)25-21(27)9-11-24-15(3)17-8-10-23-13-20(17)28-5/h6-8,10,12-15,24H,9,11H2,1-5H3,(H,25,27)
InChIKeyFASRQDHULGHMCC-UHFFFAOYSA-N
XLogP3.75
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-4-hydroxypentanamide
CID 79200604
2-[2-[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]-2-oxoethoxy]acetic acid
CID 61327848
N-(4-ethoxy-3-fluorophenyl)-3-(propan-2-ylamino)propanamide
CID 115733830
1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(2-hydroxyethyl)urea
CID 110894229
ethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate
CID 61063654
2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate
CID 65168946
2-(azetidin-3-yl)-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]acetamide
CID 64618160
(2S)-2-amino-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-methylpentanamide
CID 61173891
N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 71893214
N-(3-fluoro-4-hydroxyphenyl)-3-(propan-2-ylamino)propanamide
CID 64782585
3-(3,4-difluoroanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040581
2-amino-N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-2-methylbutanamide
CID 79796549

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-[1-(3-methoxy-4-pyridinyl)ethylamino]propanamide?
The IUPAC name of N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-[1-(3-methoxy-4-pyridinyl)ethylamino]propanamide (CID 166236831) is N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-[1-(3-methoxy-4-pyridinyl)ethylamino]propanamide.
What is the SMILES notation for N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-[1-(3-methoxy-4-pyridinyl)ethylamino]propanamide?
The canonical SMILES for N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-[1-(3-methoxy-4-pyridinyl)ethylamino]propanamide is COc1cnccc1C(C)NCCC(=O)Nc1ccc(N(C)C(C)C)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-[1-(3-methoxy-4-pyridinyl)ethylamino]propanamide?
The InChIKey is FASRQDHULGHMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-14(2)26(4)19-7-6-16(12-18(19)22)25-21(27)9-11-24-15(3)17-8-10-23-13-20(17)28-5/h6-8,10,12-15,24H,9,11H2,1-5H3,(H,25,27).
What are the key properties of N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-[1-(3-methoxy-4-pyridinyl)ethylamino]propanamide?
N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-[1-(3-methoxy-4-pyridinyl)ethylamino]propanamide has a molecular weight of 388.49 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-[1-(3-methoxy-4-pyridinyl)ethylamino]propanamide is sourced from PubChem (CID 166236831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).