N-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide

C27H31N3O3 — CID 93324043

IUPACN-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide
SMILESCCC(C(=O)NC1CCN(c2ccccc2C(=O)NCc2ccco2)CC1)c1ccccc1
InChIInChI=1S/C27H31N3O3/c1-2-23(20-9-4-3-5-10-20)27(32)29-21-14-16-30(17-15-21)25-13-7-6-12-24(25)26(31)28-19-22-11-8-18-33-22/h3-13,18,21,23H,2,14-17,19H2,1H3,(H,28,31)(H,29,32)
InChIKeyXGTZVRQSLXETNR-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.49
Rot. Bonds8

About N-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide

N-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide (PubChem CID 93324043) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide
PubChem CID93324043
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide
SMILESCCC(C(=O)NC1CCN(c2ccccc2C(=O)NCc2ccco2)CC1)c1ccccc1
InChIInChI=1S/C27H31N3O3/c1-2-23(20-9-4-3-5-10-20)27(32)29-21-14-16-30(17-15-21)25-13-7-6-12-24(25)26(31)28-19-22-11-8-18-33-22/h3-13,18,21,23H,2,14-17,19H2,1H3,(H,28,31)(H,29,32)
InChIKeyXGTZVRQSLXETNR-UHFFFAOYSA-N
XLogP4.49
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide
CID 93324127
2-[4-(cyclopentanecarbonylamino)piperidin-1-yl]-N-(furan-2-ylmethyl)benzamide
CID 42847997
2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]-N-[(1R)-1-phenylethyl]benzamide
CID 93291002
N-(furan-2-ylmethyl)-2-[4-(3-phenylprop-2-enoylamino)piperidin-1-yl]benzamide
CID 75140857
N-(furan-2-ylmethyl)-2-[4-(prop-2-enylcarbamoylamino)piperidin-1-yl]benzamide
CID 42848440
(2S)-N-(furan-2-ylmethyl)-2-phenylbutanamide
CID 40538690
(2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide
CID 93291110
(2S)-N-(1-methylpiperidin-4-yl)-2-phenylbutanamide
CID 1246145
N-butan-2-yl-2-[4-(2-methylpropanoylamino)piperidin-1-yl]benzamide
CID 42848022
N-[1-(2-phenylbutanoyl)piperidin-4-yl]furan-2-carboxamide
CID 51102722
N-(furan-2-ylmethyl)-N-methyl-2-[4-(3-methylbutanoylamino)piperidin-1-yl]benzamide
CID 42848287
N-[1-(3-methylbutanoyl)piperidin-4-yl]-2-phenylbutanamide
CID 51093701

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide (CID 93324043) is N-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide is CCC(C(=O)NC1CCN(c2ccccc2C(=O)NCc2ccco2)CC1)c1ccccc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide?
The InChIKey is XGTZVRQSLXETNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-2-23(20-9-4-3-5-10-20)27(32)29-21-14-16-30(17-15-21)25-13-7-6-12-24(25)26(31)28-19-22-11-8-18-33-22/h3-13,18,21,23H,2,14-17,19H2,1H3,(H,28,31)(H,29,32).
What are the key properties of N-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide?
N-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide has a molecular weight of 445.56 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide is sourced from PubChem (CID 93324043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).