4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid

C22H31N3O3 — CID 68727684

IUPAC4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid
SMILESCCN(CC)c1cccc(CNc2ccc(CCC(C)NC(=O)O)cc2O)c1
InChIInChI=1S/C22H31N3O3/c1-4-25(5-2)19-8-6-7-18(13-19)15-23-20-12-11-17(14-21(20)26)10-9-16(3)24-22(27)28/h6-8,11-14,16,23-24,26H,4-5,9-10,15H2,1-3H3,(H,27,28)
InChIKeyFAQZTNOLPPSYCA-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.44
Rot. Bonds10

About 4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid

4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid (PubChem CID 68727684) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid.

Molecular Properties

Compound Name4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid
PubChem CID68727684
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid
SMILESCCN(CC)c1cccc(CNc2ccc(CCC(C)NC(=O)O)cc2O)c1
InChIInChI=1S/C22H31N3O3/c1-4-25(5-2)19-8-6-7-18(13-19)15-23-20-12-11-17(14-21(20)26)10-9-16(3)24-22(27)28/h6-8,11-14,16,23-24,26H,4-5,9-10,15H2,1-3H3,(H,27,28)
InChIKeyFAQZTNOLPPSYCA-UHFFFAOYSA-N
XLogP4.44
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-hydroxy-4-[[3-(2-hydroxypropan-2-yl)phenyl]methylamino]phenyl]butan-2-ylcarbamic acid
CID 68726457
[(2S)-butan-2-yl]-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]carbamic acid
CID 68732253
N-[(2S)-4-[4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 68731081
1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
CID 4711574
3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid
CID 117376875
2-amino-3-[3-(diethylamino)phenyl]propanoic acid
CID 22603383
1-[3-[[(2S)-4-[3-hydroxy-4-[(5-propan-2-yl-3-pyridinyl)methylamino]phenyl]butan-2-yl]carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 68729447
N,N-diethyl-3-[2-(methylamino)ethyl]aniline
CID 96768537
3-(2-aminoethyl)-N,N-diethylaniline
CID 82402430
2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid
CID 99784116
1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108871335
4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid?
The IUPAC name of 4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid (CID 68727684) is 4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid.
What is the SMILES notation for 4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid?
The canonical SMILES for 4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid is CCN(CC)c1cccc(CNc2ccc(CCC(C)NC(=O)O)cc2O)c1.
What is the InChIKey of 4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid?
The InChIKey is FAQZTNOLPPSYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-4-25(5-2)19-8-6-7-18(13-19)15-23-20-12-11-17(14-21(20)26)10-9-16(3)24-22(27)28/h6-8,11-14,16,23-24,26H,4-5,9-10,15H2,1-3H3,(H,27,28).
What are the key properties of 4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid?
4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid has a molecular weight of 385.51 g/mol, XLogP of 4.44, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(diethylamino)phenyl]methylamino]-3-hydroxyphenyl]butan-2-ylcarbamic acid is sourced from PubChem (CID 68727684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).