1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride

C19H30Cl2N4O3 — CID 120939593

IUPAC1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1(C(=O)Nc2cccc(CN3CCCC3C(N)=O)c2)CCOCC1
InChIInChI=1S/C19H28N4O3.2ClH/c20-13-19(6-9-26-10-7-19)18(25)22-15-4-1-3-14(11-15)12-23-8-2-5-16(23)17(21)24;;/h1,3-4,11,16H,2,5-10,12-13,20H2,(H2,21,24)(H,22,25);2*1H
InChIKeyMEFGOSUCTHCOSI-UHFFFAOYSA-N
MW433.38 g/mol
LogP1.67
Rot. Bonds6

About 1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride

1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 120939593) has the molecular formula C19H30Cl2N4O3 and a molecular weight of 433.38 g/mol. Its IUPAC name is 1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
PubChem CID120939593
Molecular FormulaC19H30Cl2N4O3
Molecular Weight433.38 g/mol
Exact Mass432.17
IUPAC Name1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1(C(=O)Nc2cccc(CN3CCCC3C(N)=O)c2)CCOCC1
InChIInChI=1S/C19H28N4O3.2ClH/c20-13-19(6-9-26-10-7-19)18(25)22-15-4-1-3-14(11-15)12-23-8-2-5-16(23)17(21)24;;/h1,3-4,11,16H,2,5-10,12-13,20H2,(H2,21,24)(H,22,25);2*1H
InChIKeyMEFGOSUCTHCOSI-UHFFFAOYSA-N
XLogP1.67
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560462
N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride
CID 120643884
1-[[3-[(1-phenylcyclobutanecarbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560169
4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120942112
(2S)-1-[[3-[(5-ethylfuran-2-carbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52730298
4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide
CID 120942113
4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120933844
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride
CID 120939637
4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120938863
1-[[3-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985251
4-(aminomethyl)-N-[3-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922415

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of 1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride (CID 120939593) is 1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for 1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for 1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride is Cl.Cl.NCC1(C(=O)Nc2cccc(CN3CCCC3C(N)=O)c2)CCOCC1.
What is the InChIKey of 1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is MEFGOSUCTHCOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3.2ClH/c20-13-19(6-9-26-10-7-19)18(25)22-15-4-1-3-14(11-15)12-23-8-2-5-16(23)17(21)24;;/h1,3-4,11,16H,2,5-10,12-13,20H2,(H2,21,24)(H,22,25);2*1H.
What are the key properties of 1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride?
1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 433.38 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120939593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).