ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate

C25H33N3O3 — CID 86586121

IUPACethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate
SMILESCCOC(=O)C[C@H](Cc1ccc(OCCCNC2=NCCCN2)cc1)c1ccccc1
InChIInChI=1S/C25H33N3O3/c1-2-30-24(29)19-22(21-8-4-3-5-9-21)18-20-10-12-23(13-11-20)31-17-7-16-28-25-26-14-6-15-27-25/h3-5,8-13,22H,2,6-7,14-19H2,1H3,(H2,26,27,28)/t22-/m0/s1
InChIKeyJDBFFDMLFBIDJU-QFIPXVFZSA-N
MW423.56 g/mol
LogP3.67
Rot. Bonds11

About ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate

ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate (PubChem CID 86586121) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate
PubChem CID86586121
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Nameethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate
SMILESCCOC(=O)C[C@H](Cc1ccc(OCCCNC2=NCCCN2)cc1)c1ccccc1
InChIInChI=1S/C25H33N3O3/c1-2-30-24(29)19-22(21-8-4-3-5-9-21)18-20-10-12-23(13-11-20)31-17-7-16-28-25-26-14-6-15-27-25/h3-5,8-13,22H,2,6-7,14-19H2,1H3,(H2,26,27,28)/t22-/m0/s1
InChIKeyJDBFFDMLFBIDJU-QFIPXVFZSA-N
XLogP3.67
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;N-[2-(4-butoxyphenyl)-1-phenylethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 25032675
ethyl 3-phenyl-4-(4-pyridin-2-ylphenyl)butanoate
CID 174421102
ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate
CID 59988681
ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate
CID 91126307
ethyl 4-[4-[(3R)-3-amino-3-(1-oxidopyridin-1-ium-2-yl)propoxy]phenyl]-3-phenylbutanoate
CID 54192284
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;(2S)-2-[1,3-benzoxazol-2-yl(tert-butyl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid
CID 86594973
4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid
CID 70116294
ethyl (3S)-3-pyridin-2-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate
CID 91046046
1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone
CID 119114739
3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
CID 142045132
3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid
CID 139943222
methyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate
CID 58426728

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate?
The IUPAC name of ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate (CID 86586121) is ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate.
What is the SMILES notation for ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate?
The canonical SMILES for ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate is CCOC(=O)C[C@H](Cc1ccc(OCCCNC2=NCCCN2)cc1)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate?
The InChIKey is JDBFFDMLFBIDJU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-2-30-24(29)19-22(21-8-4-3-5-9-21)18-20-10-12-23(13-11-20)31-17-7-16-28-25-26-14-6-15-27-25/h3-5,8-13,22H,2,6-7,14-19H2,1H3,(H2,26,27,28)/t22-/m0/s1.
What are the key properties of ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate?
ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate has a molecular weight of 423.56 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-phenyl-4-[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propoxy]phenyl]butanoate is sourced from PubChem (CID 86586121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).