[3-[2-[(1-benzylpiperidin-4-yl)methylamino]phenoxy]-3-phenylpropyl]-methylcarbamic acid

C30H37N3O3 — CID 146308622

IUPAC[3-[2-[(1-benzylpiperidin-4-yl)methylamino]phenoxy]-3-phenylpropyl]-methylcarbamic acid
SMILESCN(CCC(Oc1ccccc1NCC1CCN(Cc2ccccc2)CC1)c1ccccc1)C(=O)O
InChIInChI=1S/C30H37N3O3/c1-32(30(34)35)19-18-28(26-12-6-3-7-13-26)36-29-15-9-8-14-27(29)31-22-24-16-20-33(21-17-24)23-25-10-4-2-5-11-25/h2-15,24,28,31H,16-23H2,1H3,(H,34,35)
InChIKeyTUVMJEJBOZCXAW-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.13
Rot. Bonds11

About [3-[2-[(1-benzylpiperidin-4-yl)methylamino]phenoxy]-3-phenylpropyl]-methylcarbamic acid

[3-[2-[(1-benzylpiperidin-4-yl)methylamino]phenoxy]-3-phenylpropyl]-methylcarbamic acid (PubChem CID 146308622) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is [3-[2-[(1-benzylpiperidin-4-yl)methylamino]phenoxy]-3-phenylpropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[2-[(1-benzylpiperidin-4-yl)methylamino]phenoxy]-3-phenylpropyl]-methylcarbamic acid
PubChem CID146308622
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name[3-[2-[(1-benzylpiperidin-4-yl)methylamino]phenoxy]-3-phenylpropyl]-methylcarbamic acid
SMILESCN(CCC(Oc1ccccc1NCC1CCN(Cc2ccccc2)CC1)c1ccccc1)C(=O)O
InChIInChI=1S/C30H37N3O3/c1-32(30(34)35)19-18-28(26-12-6-3-7-13-26)36-29-15-9-8-14-27(29)31-22-24-16-20-33(21-17-24)23-25-10-4-2-5-11-25/h2-15,24,28,31H,16-23H2,1H3,(H,34,35)
InChIKeyTUVMJEJBOZCXAW-UHFFFAOYSA-N
XLogP6.13
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[2-[3-(methylamino)-1-phenylpropoxy]phenyl]piperidine-4-carboxamide
CID 146308638
3-(1-benzylpiperidin-4-yl)-1-[4-[3-(dimethylamino)-1-(2-methoxyphenoxy)propyl]phenyl]propan-1-one
CID 139836303
1-benzyl-4-[3-(2-methoxyphenoxy)-3-phenylpropyl]piperazine;hydron;dichloride
CID 50987098
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-3-methylbutanamide
CID 66565315
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide
CID 10019926
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-2-phenylacetamide
CID 11163946
tert-butyl N-[3-[4-[4-(1-benzylpiperidin-4-yl)butanoyl]phenyl]-3-hydroxypropyl]-N-methylcarbamate
CID 139836287
N-[(1-benzylpyrrolidin-3-yl)methyl]-2-(cyclopropylmethylamino)-N-methylacetamide;dihydrochloride
CID 119884965
N-methyl-N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]acetamide
CID 124636638
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide;hydrochloride
CID 14096792
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983
1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-methoxypropyl)urea
CID 47874249

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(1-benzylpiperidin-4-yl)methylamino]phenoxy]-3-phenylpropyl]-methylcarbamic acid?
The IUPAC name of [3-[2-[(1-benzylpiperidin-4-yl)methylamino]phenoxy]-3-phenylpropyl]-methylcarbamic acid (CID 146308622) is [3-[2-[(1-benzylpiperidin-4-yl)methylamino]phenoxy]-3-phenylpropyl]-methylcarbamic acid.
What is the SMILES notation for [3-[2-[(1-benzylpiperidin-4-yl)methylamino]phenoxy]-3-phenylpropyl]-methylcarbamic acid?
The canonical SMILES for [3-[2-[(1-benzylpiperidin-4-yl)methylamino]phenoxy]-3-phenylpropyl]-methylcarbamic acid is CN(CCC(Oc1ccccc1NCC1CCN(Cc2ccccc2)CC1)c1ccccc1)C(=O)O.
What is the InChIKey of [3-[2-[(1-benzylpiperidin-4-yl)methylamino]phenoxy]-3-phenylpropyl]-methylcarbamic acid?
The InChIKey is TUVMJEJBOZCXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-32(30(34)35)19-18-28(26-12-6-3-7-13-26)36-29-15-9-8-14-27(29)31-22-24-16-20-33(21-17-24)23-25-10-4-2-5-11-25/h2-15,24,28,31H,16-23H2,1H3,(H,34,35).
What are the key properties of [3-[2-[(1-benzylpiperidin-4-yl)methylamino]phenoxy]-3-phenylpropyl]-methylcarbamic acid?
[3-[2-[(1-benzylpiperidin-4-yl)methylamino]phenoxy]-3-phenylpropyl]-methylcarbamic acid has a molecular weight of 487.64 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(1-benzylpiperidin-4-yl)methylamino]phenoxy]-3-phenylpropyl]-methylcarbamic acid is sourced from PubChem (CID 146308622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).