formaldehyde;methoxyethane;3-[2-[[1-(4-phenylmethoxyphenyl)-3-(3-phenylpropylamino)butan-2-yl]amino]ethyl]phenol

C38H50N2O4 — CID 142043945

IUPACformaldehyde;methoxyethane;3-[2-[[1-(4-phenylmethoxyphenyl)-3-(3-phenylpropylamino)butan-2-yl]amino]ethyl]phenol
SMILESC=O.CC(NCCCc1ccccc1)C(Cc1ccc(OCc2ccccc2)cc1)NCCc1cccc(O)c1.CCOC
InChIInChI=1S/C34H40N2O2.C3H8O.CH2O/c1-27(35-22-9-15-28-10-4-2-5-11-28)34(36-23-21-29-14-8-16-32(37)24-29)25-30-17-19-33(20-18-30)38-26-31-12-6-3-7-13-31;1-3-4-2;1-2/h2-8,10-14,16-20,24,27,34-37H,9,15,21-23,25-26H2,1H3;3H2,1-2H3;1H2
InChIKeyPTQMPGYEAHVECK-UHFFFAOYSA-N
MW598.83 g/mol
LogP6.79
Rot. Bonds16

About formaldehyde;methoxyethane;3-[2-[[1-(4-phenylmethoxyphenyl)-3-(3-phenylpropylamino)butan-2-yl]amino]ethyl]phenol

formaldehyde;methoxyethane;3-[2-[[1-(4-phenylmethoxyphenyl)-3-(3-phenylpropylamino)butan-2-yl]amino]ethyl]phenol (PubChem CID 142043945) has the molecular formula C38H50N2O4 and a molecular weight of 598.83 g/mol. Its IUPAC name is formaldehyde;methoxyethane;3-[2-[[1-(4-phenylmethoxyphenyl)-3-(3-phenylpropylamino)butan-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Nameformaldehyde;methoxyethane;3-[2-[[1-(4-phenylmethoxyphenyl)-3-(3-phenylpropylamino)butan-2-yl]amino]ethyl]phenol
PubChem CID142043945
Molecular FormulaC38H50N2O4
Molecular Weight598.83 g/mol
Exact Mass598.38
IUPAC Nameformaldehyde;methoxyethane;3-[2-[[1-(4-phenylmethoxyphenyl)-3-(3-phenylpropylamino)butan-2-yl]amino]ethyl]phenol
SMILESC=O.CC(NCCCc1ccccc1)C(Cc1ccc(OCc2ccccc2)cc1)NCCc1cccc(O)c1.CCOC
InChIInChI=1S/C34H40N2O2.C3H8O.CH2O/c1-27(35-22-9-15-28-10-4-2-5-11-28)34(36-23-21-29-14-8-16-32(37)24-29)25-30-17-19-33(20-18-30)38-26-31-12-6-3-7-13-31;1-3-4-2;1-2/h2-8,10-14,16-20,24,27,34-37H,9,15,21-23,25-26H2,1H3;3H2,1-2H3;1H2
InChIKeyPTQMPGYEAHVECK-UHFFFAOYSA-N
XLogP6.79
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine
CID 110185374
(1S,2R)-2-(2-phenylethylamino)-1-(4-phenylmethoxyphenyl)propan-1-ol
CID 69303183
1-(2-methoxyethyl)-3-[3-(4-phenylmethoxyphenyl)propyl]urea
CID 110421761
1-(3-methoxypropyl)-4-phenylmethoxybenzene
CID 70548198
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
1-(4-methoxyphenyl)-N-[3-(3-methoxyphenyl)propyl]propan-2-amine
CID 110185121
1-(4-methoxyphenyl)-N-(2-phenylethyl)propan-2-amine
CID 43508719
2-methyl-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 175893431
3-[(4-ethylphenoxy)methyl]phenol
CID 70330427
2-methyl-N-[3-(4-phenylmethoxyphenyl)propyl]propan-2-amine
CID 56995593
1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine
CID 110185372
(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 12011940

Frequently Asked Questions

What is the IUPAC name of formaldehyde;methoxyethane;3-[2-[[1-(4-phenylmethoxyphenyl)-3-(3-phenylpropylamino)butan-2-yl]amino]ethyl]phenol?
The IUPAC name of formaldehyde;methoxyethane;3-[2-[[1-(4-phenylmethoxyphenyl)-3-(3-phenylpropylamino)butan-2-yl]amino]ethyl]phenol (CID 142043945) is formaldehyde;methoxyethane;3-[2-[[1-(4-phenylmethoxyphenyl)-3-(3-phenylpropylamino)butan-2-yl]amino]ethyl]phenol.
What is the SMILES notation for formaldehyde;methoxyethane;3-[2-[[1-(4-phenylmethoxyphenyl)-3-(3-phenylpropylamino)butan-2-yl]amino]ethyl]phenol?
The canonical SMILES for formaldehyde;methoxyethane;3-[2-[[1-(4-phenylmethoxyphenyl)-3-(3-phenylpropylamino)butan-2-yl]amino]ethyl]phenol is C=O.CC(NCCCc1ccccc1)C(Cc1ccc(OCc2ccccc2)cc1)NCCc1cccc(O)c1.CCOC.
What is the InChIKey of formaldehyde;methoxyethane;3-[2-[[1-(4-phenylmethoxyphenyl)-3-(3-phenylpropylamino)butan-2-yl]amino]ethyl]phenol?
The InChIKey is PTQMPGYEAHVECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O2.C3H8O.CH2O/c1-27(35-22-9-15-28-10-4-2-5-11-28)34(36-23-21-29-14-8-16-32(37)24-29)25-30-17-19-33(20-18-30)38-26-31-12-6-3-7-13-31;1-3-4-2;1-2/h2-8,10-14,16-20,24,27,34-37H,9,15,21-23,25-26H2,1H3;3H2,1-2H3;1H2.
What are the key properties of formaldehyde;methoxyethane;3-[2-[[1-(4-phenylmethoxyphenyl)-3-(3-phenylpropylamino)butan-2-yl]amino]ethyl]phenol?
formaldehyde;methoxyethane;3-[2-[[1-(4-phenylmethoxyphenyl)-3-(3-phenylpropylamino)butan-2-yl]amino]ethyl]phenol has a molecular weight of 598.83 g/mol, XLogP of 6.79, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;methoxyethane;3-[2-[[1-(4-phenylmethoxyphenyl)-3-(3-phenylpropylamino)butan-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 142043945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).