4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide

C18H27N3O3 — CID 120940743

IUPAC4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide
SMILESCOc1cccc(N2CCC(NC(=O)C3(CN)CCOCC3)C2)c1
InChIInChI=1S/C18H27N3O3/c1-23-16-4-2-3-15(11-16)21-8-5-14(12-21)20-17(22)18(13-19)6-9-24-10-7-18/h2-4,11,14H,5-10,12-13,19H2,1H3,(H,20,22)
InChIKeyOTSYSHXENYBZPA-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.15
Rot. Bonds5

About 4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide

4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide (PubChem CID 120940743) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide
PubChem CID120940743
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide
SMILESCOc1cccc(N2CCC(NC(=O)C3(CN)CCOCC3)C2)c1
InChIInChI=1S/C18H27N3O3/c1-23-16-4-2-3-15(11-16)21-8-5-14(12-21)20-17(22)18(13-19)6-9-24-10-7-18/h2-4,11,14H,5-10,12-13,19H2,1H3,(H,20,22)
InChIKeyOTSYSHXENYBZPA-UHFFFAOYSA-N
XLogP1.15
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide
CID 120942736
2-amino-N-[1-(3-methoxyphenyl)piperidin-3-yl]-2-(oxan-4-yl)acetamide
CID 120800414
(2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride
CID 120799629
2-amino-N-[1-(3-methoxyphenyl)piperidin-3-yl]acetamide
CID 119884236
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]amino]acetic acid
CID 117004204
1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119871042
4-(aminomethyl)-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]oxane-4-carboxamide;hydrochloride
CID 120929646
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-hydroxycyclohexane-1-carboxamide
CID 91644359
N-[(3R)-1-(3-methoxyphenyl)piperidin-3-yl]cyclopropanecarboxamide
CID 53318242
3-amino-N-[1-(3-methoxyphenyl)piperidin-3-yl]butanamide
CID 119884246
1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 98760898
4-(methoxymethyl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 120645829

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide (CID 120940743) is 4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide is COc1cccc(N2CCC(NC(=O)C3(CN)CCOCC3)C2)c1.
What is the InChIKey of 4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide?
The InChIKey is OTSYSHXENYBZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-23-16-4-2-3-15(11-16)21-8-5-14(12-21)20-17(22)18(13-19)6-9-24-10-7-18/h2-4,11,14H,5-10,12-13,19H2,1H3,(H,20,22).
What are the key properties of 4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide?
4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 120940743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).