4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride

C19H31Cl2N3O2 — CID 120939965

IUPAC4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1(C(=O)Nc2ccc(CCN3CCCC3)cc2)CCOCC1
InChIInChI=1S/C19H29N3O2.2ClH/c20-15-19(8-13-24-14-9-19)18(23)21-17-5-3-16(4-6-17)7-12-22-10-1-2-11-22;;/h3-6H,1-2,7-15,20H2,(H,21,23);2*1H
InChIKeyYLWXFBNAKCZRAL-UHFFFAOYSA-N
MW404.38 g/mol
LogP2.86
Rot. Bonds6

About 4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride

4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride (PubChem CID 120939965) has the molecular formula C19H31Cl2N3O2 and a molecular weight of 404.38 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride
PubChem CID120939965
Molecular FormulaC19H31Cl2N3O2
Molecular Weight404.38 g/mol
Exact Mass403.18
IUPAC Name4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1(C(=O)Nc2ccc(CCN3CCCC3)cc2)CCOCC1
InChIInChI=1S/C19H29N3O2.2ClH/c20-15-19(8-13-24-14-9-19)18(23)21-17-5-3-16(4-6-17)7-12-22-10-1-2-11-22;;/h3-6H,1-2,7-15,20H2,(H,21,23);2*1H
InChIKeyYLWXFBNAKCZRAL-UHFFFAOYSA-N
XLogP2.86
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide
CID 120939966
4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120938867
4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120938863
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120920865
2-amino-2-(oxan-4-yl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]acetamide
CID 120798942
4-(aminomethyl)-N-(2-piperidin-1-ylethyl)oxane-4-carboxamide;dihydrochloride
CID 120938295
4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride
CID 120939637
4-(aminomethyl)-N-(4-cyclopentyloxyphenyl)oxane-4-carboxamide;hydrochloride
CID 120923003
4-(aminomethyl)-N-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939893
N-[4-(2-pyrrolidin-1-ylethyl)phenyl]acetamide
CID 60575256
4-amino-N-[4-(2-morpholin-4-ylethyl)phenyl]butanamide
CID 119860982

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride (CID 120939965) is 4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride is Cl.Cl.NCC1(C(=O)Nc2ccc(CCN3CCCC3)cc2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride?
The InChIKey is YLWXFBNAKCZRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.2ClH/c20-15-19(8-13-24-14-9-19)18(23)21-17-5-3-16(4-6-17)7-12-22-10-1-2-11-22;;/h3-6H,1-2,7-15,20H2,(H,21,23);2*1H.
What are the key properties of 4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride?
4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride has a molecular weight of 404.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120939965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).