(3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide

C23H30N3O4+ — CID 8546331

IUPAC(3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCOc1cc(CNC(=O)C[NH+]2CCC[C@H](C(N)=O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C23H29N3O4/c1-29-21-12-18(9-10-20(21)30-16-17-6-3-2-4-7-17)13-25-22(27)15-26-11-5-8-19(14-26)23(24)28/h2-4,6-7,9-10,12,19H,5,8,11,13-16H2,1H3,(H2,24,28)(H,25,27)/p+1/t19-/m0/s1
InChIKeyWBRSTWNBBWRIBA-IBGZPJMESA-O
MW412.51 g/mol
LogP0.67
Rot. Bonds9

About (3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide

(3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (PubChem CID 8546331) has the molecular formula C23H30N3O4+ and a molecular weight of 412.51 g/mol. Its IUPAC name is (3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
PubChem CID8546331
Molecular FormulaC23H30N3O4+
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name(3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCOc1cc(CNC(=O)C[NH+]2CCC[C@H](C(N)=O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C23H29N3O4/c1-29-21-12-18(9-10-20(21)30-16-17-6-3-2-4-7-17)13-25-22(27)15-26-11-5-8-19(14-26)23(24)28/h2-4,6-7,9-10,12,19H,5,8,11,13-16H2,1H3,(H2,24,28)(H,25,27)/p+1/t19-/m0/s1
InChIKeyWBRSTWNBBWRIBA-IBGZPJMESA-O
XLogP0.67
TPSA95.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide with MolForge

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Related Compounds

(3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306029
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanecarboxamide
CID 9325326
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 8623456
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
(3R)-1-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306036
(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]piperidin-1-ium-3-carboxamide
CID 9305773
4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate
CID 9151302
2-(4-ethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865748
4-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pentanamide
CID 120559289
[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290919
2-(diethylamino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 86908679

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (CID 8546331) is (3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is COc1cc(CNC(=O)C[NH+]2CCC[C@H](C(N)=O)C2)ccc1OCc1ccccc1.
What is the InChIKey of (3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is WBRSTWNBBWRIBA-IBGZPJMESA-O. The full InChI is InChI=1S/C23H29N3O4/c1-29-21-12-18(9-10-20(21)30-16-17-6-3-2-4-7-17)13-25-22(27)15-26-11-5-8-19(14-26)23(24)28/h2-4,6-7,9-10,12,19H,5,8,11,13-16H2,1H3,(H2,24,28)(H,25,27)/p+1/t19-/m0/s1.
What are the key properties of (3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 8546331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).