methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate

C20H32N2O3 — CID 122587355

IUPACmethyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
SMILESCCCN(c1ccc(C(CC)CC(=O)OC)cc1N)C1CCOCC1
InChIInChI=1S/C20H32N2O3/c1-4-10-22(17-8-11-25-12-9-17)19-7-6-16(13-18(19)21)15(5-2)14-20(23)24-3/h6-7,13,15,17H,4-5,8-12,14,21H2,1-3H3
InChIKeyDVGVVJIILAHYRW-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.72
Rot. Bonds8

About methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate

methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate (PubChem CID 122587355) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
PubChem CID122587355
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Namemethyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
SMILESCCCN(c1ccc(C(CC)CC(=O)OC)cc1N)C1CCOCC1
InChIInChI=1S/C20H32N2O3/c1-4-10-22(17-8-11-25-12-9-17)19-7-6-16(13-18(19)21)15(5-2)14-20(23)24-3/h6-7,13,15,17H,4-5,8-12,14,21H2,1-3H3
InChIKeyDVGVVJIILAHYRW-UHFFFAOYSA-N
XLogP3.72
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate
CID 122586517
(3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid
CID 122587029
methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate
CID 140744545
methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 140744524
methyl 3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 122587535
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122586355
(3R)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587379
(3S)-3-[3-[(6-methoxy-3-pyridinyl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587252
methyl 3-[5-amino-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]-4-methoxybutanoate
CID 122586086
(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587431
2-N-(oxan-4-yl)-2-N-propylbenzene-1,2-diamine
CID 63937656

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate?
The IUPAC name of methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate (CID 122587355) is methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate?
The canonical SMILES for methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate is CCCN(c1ccc(C(CC)CC(=O)OC)cc1N)C1CCOCC1.
What is the InChIKey of methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate?
The InChIKey is DVGVVJIILAHYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-4-10-22(17-8-11-25-12-9-17)19-7-6-16(13-18(19)21)15(5-2)14-20(23)24-3/h6-7,13,15,17H,4-5,8-12,14,21H2,1-3H3.
What are the key properties of methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate?
methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate has a molecular weight of 348.49 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate is sourced from PubChem (CID 122587355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).