N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide

C28H35N3O4 — CID 18540008

IUPACN-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(C)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIInChI=1S/C28H35N3O4/c1-20-6-3-4-7-25(20)27(33)29-21(2)28(34)31-17-15-30(16-18-31)14-5-19-35-24-12-10-23(11-13-24)26(32)22-8-9-22/h3-4,6-7,10-13,21-22H,5,8-9,14-19H2,1-2H3,(H,29,33)
InChIKeyWKOWPALXDXSDMK-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.32
Rot. Bonds10

About N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide

N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide (PubChem CID 18540008) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide
PubChem CID18540008
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC NameN-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(C)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIInChI=1S/C28H35N3O4/c1-20-6-3-4-7-25(20)27(33)29-21(2)28(34)31-17-15-30(16-18-31)14-5-19-35-24-12-10-23(11-13-24)26(32)22-8-9-22/h3-4,6-7,10-13,21-22H,5,8-9,14-19H2,1-2H3,(H,29,33)
InChIKeyWKOWPALXDXSDMK-UHFFFAOYSA-N
XLogP3.32
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 70032825
(2S)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]propan-1-one
CID 12016525
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one
CID 102463540
[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
CID 70032568
tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 102463532
[(2R)-1-[4-[3-(4-acetylphenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70034589
N-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 134055780
N-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 39911529
[(2R)-5-(carbamoylamino)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopentan-2-yl]carbamic acid
CID 70032717
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]butan-1-one
CID 70035392
[(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70031570
tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate
CID 91544974

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide (CID 18540008) is N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(C)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1.
What is the InChIKey of N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide?
The InChIKey is WKOWPALXDXSDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-20-6-3-4-7-25(20)27(33)29-21(2)28(34)31-17-15-30(16-18-31)14-5-19-35-24-12-10-23(11-13-24)26(32)22-8-9-22/h3-4,6-7,10-13,21-22H,5,8-9,14-19H2,1-2H3,(H,29,33).
What are the key properties of N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide?
N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide has a molecular weight of 477.61 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 18540008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).