N-[4-[2-(aminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]ethyl]formamide

C28H37N3O3 — CID 142589717

IUPACN-[4-[2-(aminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]ethyl]formamide
SMILESCc1ccc(C(=O)N2C3CCC2COC3)cc1CCN(C=O)CCCCc1ccccc1CN
InChIInChI=1S/C28H37N3O3/c1-21-9-10-24(28(33)31-26-11-12-27(31)19-34-18-26)16-23(21)13-15-30(20-32)14-5-4-7-22-6-2-3-8-25(22)17-29/h2-3,6,8-10,16,20,26-27H,4-5,7,11-15,17-19,29H2,1H3
InChIKeyGDMYWCXDIDTKSB-UHFFFAOYSA-N
MW463.62 g/mol
LogP3.48
Rot. Bonds11

About N-[4-[2-(aminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]ethyl]formamide

N-[4-[2-(aminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]ethyl]formamide (PubChem CID 142589717) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[4-[2-(aminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]ethyl]formamide.

Molecular Properties

Compound NameN-[4-[2-(aminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]ethyl]formamide
PubChem CID142589717
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC NameN-[4-[2-(aminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]ethyl]formamide
SMILESCc1ccc(C(=O)N2C3CCC2COC3)cc1CCN(C=O)CCCCc1ccccc1CN
InChIInChI=1S/C28H37N3O3/c1-21-9-10-24(28(33)31-26-11-12-27(31)19-34-18-26)16-23(21)13-15-30(20-32)14-5-4-7-22-6-2-3-8-25(22)17-29/h2-3,6,8-10,16,20,26-27H,4-5,7,11-15,17-19,29H2,1H3
InChIKeyGDMYWCXDIDTKSB-UHFFFAOYSA-N
XLogP3.48
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide
CID 142589681
2-[4-[2-(aminomethyl)phenyl]butyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one
CID 142589674
2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
CID 175868740
3-oxa-8-azabicyclo[3.2.1]octan-8-yl-(4-propan-2-yloxyphenyl)methanone
CID 71795929
[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone
CID 139029032
(3,4-dimethylphenyl)-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 122255429
2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 142589743
2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one
CID 142589677
4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927338
9H-fluoren-9-ylmethyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947077
bromo 3-(aminomethyl)-4-methylbenzoate
CID 174673751
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one
CID 62366592

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(aminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]ethyl]formamide?
The IUPAC name of N-[4-[2-(aminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]ethyl]formamide (CID 142589717) is N-[4-[2-(aminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]ethyl]formamide.
What is the SMILES notation for N-[4-[2-(aminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]ethyl]formamide?
The canonical SMILES for N-[4-[2-(aminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]ethyl]formamide is Cc1ccc(C(=O)N2C3CCC2COC3)cc1CCN(C=O)CCCCc1ccccc1CN.
What is the InChIKey of N-[4-[2-(aminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]ethyl]formamide?
The InChIKey is GDMYWCXDIDTKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-21-9-10-24(28(33)31-26-11-12-27(31)19-34-18-26)16-23(21)13-15-30(20-32)14-5-4-7-22-6-2-3-8-25(22)17-29/h2-3,6,8-10,16,20,26-27H,4-5,7,11-15,17-19,29H2,1H3.
What are the key properties of N-[4-[2-(aminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]ethyl]formamide?
N-[4-[2-(aminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]ethyl]formamide has a molecular weight of 463.62 g/mol, XLogP of 3.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(aminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]ethyl]formamide is sourced from PubChem (CID 142589717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).