1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride

C20H32Cl2N4O3 — CID 120799937

IUPAC1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)NCc2cccc(CN3CCCC(C(N)=O)C3)c2)O1
InChIInChI=1S/C20H30N4O3.2ClH/c21-10-17-6-7-18(27-17)20(26)23-11-14-3-1-4-15(9-14)12-24-8-2-5-16(13-24)19(22)25;;/h1,3-4,9,16-18H,2,5-8,10-13,21H2,(H2,22,25)(H,23,26);2*1H/t16?,17-,18+;;/m1../s1
InChIKeyUVVJTURBVBLKAN-PGMYFHIKSA-N
MW447.41 g/mol
LogP1.35
Rot. Bonds7

About 1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride

1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride (PubChem CID 120799937) has the molecular formula C20H32Cl2N4O3 and a molecular weight of 447.41 g/mol. Its IUPAC name is 1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
PubChem CID120799937
Molecular FormulaC20H32Cl2N4O3
Molecular Weight447.41 g/mol
Exact Mass446.19
IUPAC Name1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)NCc2cccc(CN3CCCC(C(N)=O)C3)c2)O1
InChIInChI=1S/C20H30N4O3.2ClH/c21-10-17-6-7-18(27-17)20(26)23-11-14-3-1-4-15(9-14)12-24-8-2-5-16(13-24)19(22)25;;/h1,3-4,9,16-18H,2,5-8,10-13,21H2,(H2,22,25)(H,23,26);2*1H/t16?,17-,18+;;/m1../s1
InChIKeyUVVJTURBVBLKAN-PGMYFHIKSA-N
XLogP1.35
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride with MolForge

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Related Compounds

1-[[3-[[[2-(cyclopentanecarbonylamino)acetyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 86900740
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119877008
1-[[3-[(prop-2-enoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 154865397
(2S,5R)-5-(aminomethyl)-N-[(3-carbamoylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120787107
1-[[3-[[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 120636131
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877009
1-[[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877013
1-[[3-[[(4-ethylphenyl)methylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119125867
(2S,5R)-5-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120786945
(2S,5R)-5-(aminomethyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
CID 120797320
1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 86900668
(2S,5R)-5-(aminomethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
CID 120797326

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride?
The IUPAC name of 1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride (CID 120799937) is 1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for 1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride?
The canonical SMILES for 1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride is Cl.Cl.NC[C@H]1CC[C@@H](C(=O)NCc2cccc(CN3CCCC(C(N)=O)C3)c2)O1.
What is the InChIKey of 1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride?
The InChIKey is UVVJTURBVBLKAN-PGMYFHIKSA-N. The full InChI is InChI=1S/C20H30N4O3.2ClH/c21-10-17-6-7-18(27-17)20(26)23-11-14-3-1-4-15(9-14)12-24-8-2-5-16(13-24)19(22)25;;/h1,3-4,9,16-18H,2,5-8,10-13,21H2,(H2,22,25)(H,23,26);2*1H/t16?,17-,18+;;/m1../s1.
What are the key properties of 1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride?
1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride has a molecular weight of 447.41 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120799937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).