(1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C20H29N3O2 — CID 129377993

IUPAC(1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESC[C@@H](CN1CCN(c2ccccc2)CC1)NC(=O)[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C20H29N3O2/c1-15(21-20(24)18-13-17-7-8-19(18)25-17)14-22-9-11-23(12-10-22)16-5-3-2-4-6-16/h2-6,15,17-19H,7-14H2,1H3,(H,21,24)/t15-,17+,18+,19+/m0/s1
InChIKeyUKBHLDLPLUCJEQ-JCHJZTRSSA-N
MW343.47 g/mol
LogP1.88
Rot. Bonds5

About (1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 129377993) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID129377993
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESC[C@@H](CN1CCN(c2ccccc2)CC1)NC(=O)[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C20H29N3O2/c1-15(21-20(24)18-13-17-7-8-19(18)25-17)14-22-9-11-23(12-10-22)16-5-3-2-4-6-16/h2-6,15,17-19H,7-14H2,1H3,(H,21,24)/t15-,17+,18+,19+/m0/s1
InChIKeyUKBHLDLPLUCJEQ-JCHJZTRSSA-N
XLogP1.88
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
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CID 97019834
2-oxo-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 122144017
1-(4-hydroxy-3-methylbutan-2-yl)-3-[1-(4-phenylpiperazin-1-yl)propan-2-yl]urea
CID 111506661
(2S)-2-methylsulfonyl-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide
CID 95776431
2-methyl-3-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]propanamide;trihydrochloride
CID 119903471
(1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124733187
N-[(2R)-1-(4-phenylpiperazin-1-yl)propan-2-yl]pent-4-enamide
CID 95776434
1-amino-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]cyclopentane-1-carboxamide
CID 119903462
4-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]butanamide
CID 119903454
2-chloro-5-hydroxy-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 100647066
2-chloro-5-hydroxy-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 129377993) is (1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is C[C@@H](CN1CCN(c2ccccc2)CC1)NC(=O)[C@@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is UKBHLDLPLUCJEQ-JCHJZTRSSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-15(21-20(24)18-13-17-7-8-19(18)25-17)14-22-9-11-23(12-10-22)16-5-3-2-4-6-16/h2-6,15,17-19H,7-14H2,1H3,(H,21,24)/t15-,17+,18+,19+/m0/s1.
What are the key properties of (1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 129377993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).