N-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide

C28H35N3O3 — CID 129121769

IUPACN-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
SMILESCCCC(NC(=O)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)C(=O)C=O
InChIInChI=1S/C28H35N3O3/c1-2-6-25(27(33)19-32)30-28(34)22-11-9-20(10-12-22)18-31-15-13-23(14-16-31)29-26-17-24(26)21-7-4-3-5-8-21/h3-5,7-12,19,23-26,29H,2,6,13-18H2,1H3,(H,30,34)/t24-,25?,26+/m0/s1
InChIKeyPHLAGUXSZWQRCP-KCIKGWAESA-N
MW461.61 g/mol
LogP3.46
Rot. Bonds11

About N-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide

N-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 129121769) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID129121769
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC NameN-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
SMILESCCCC(NC(=O)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)C(=O)C=O
InChIInChI=1S/C28H35N3O3/c1-2-6-25(27(33)19-32)30-28(34)22-11-9-20(10-12-22)18-31-15-13-23(14-16-31)29-26-17-24(26)21-7-4-3-5-8-21/h3-5,7-12,19,23-26,29H,2,6,13-18H2,1H3,(H,30,34)/t24-,25?,26+/m0/s1
InChIKeyPHLAGUXSZWQRCP-KCIKGWAESA-N
XLogP3.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-oxo-3-phenylpropan-2-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
CID 129121740
N-ethylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
CID 129098117
N-tert-butylsulfonyl-4-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzamide
CID 129098249
N-[4-[2-[(1-benzylpiperidin-4-yl)amino]cyclopropyl]phenyl]benzamide
CID 71260436
N-cyclopropylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide
CID 129098167
(E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide
CID 129121949
4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 122641282
2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanol
CID 129279856
1-benzyl-N-(2-methylcyclopropyl)piperidin-4-amine
CID 62396493
4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide
CID 163704417
N-hydroxy-4-[(4-phenylpiperidin-1-yl)methyl]benzamide
CID 163366143
4-[[4-[[(1R,2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
CID 122640940

Frequently Asked Questions

What is the IUPAC name of N-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of N-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide (CID 129121769) is N-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for N-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide is CCCC(NC(=O)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)C(=O)C=O.
What is the InChIKey of N-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is PHLAGUXSZWQRCP-KCIKGWAESA-N. The full InChI is InChI=1S/C28H35N3O3/c1-2-6-25(27(33)19-32)30-28(34)22-11-9-20(10-12-22)18-31-15-13-23(14-16-31)29-26-17-24(26)21-7-4-3-5-8-21/h3-5,7-12,19,23-26,29H,2,6,13-18H2,1H3,(H,30,34)/t24-,25?,26+/m0/s1.
What are the key properties of N-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
N-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 461.61 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 129121769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).