2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide

C21H33N3O3 — CID 110160088

IUPAC2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
SMILESNCC(=O)NC[C@]1(c2ccccc2)CC[C@@H](N2CCC(O)CC2)[C@@H](O)CC1
InChIInChI=1S/C21H33N3O3/c22-14-20(27)23-15-21(16-4-2-1-3-5-16)10-6-18(19(26)7-11-21)24-12-8-17(25)9-13-24/h1-5,17-19,25-26H,6-15,22H2,(H,23,27)/t18-,19+,21+/m1/s1
InChIKeyKTHPAVQBVLMQSV-DYXWJJEUSA-N
MW375.51 g/mol
LogP0.76
Rot. Bonds5

About 2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide

2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide (PubChem CID 110160088) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
PubChem CID110160088
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
SMILESNCC(=O)NC[C@]1(c2ccccc2)CC[C@@H](N2CCC(O)CC2)[C@@H](O)CC1
InChIInChI=1S/C21H33N3O3/c22-14-20(27)23-15-21(16-4-2-1-3-5-16)10-6-18(19(26)7-11-21)24-12-8-17(25)9-13-24/h1-5,17-19,25-26H,6-15,22H2,(H,23,27)/t18-,19+,21+/m1/s1
InChIKeyKTHPAVQBVLMQSV-DYXWJJEUSA-N
XLogP0.76
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide with MolForge

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Related Compounds

2-cyclopentyl-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
CID 129459554
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide
CID 129456214
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide
CID 129455850
3-amino-N-[[(1S,4R,5R)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]propanamide
CID 110160064
N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide
CID 110159901
2-amino-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 110459326
N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide
CID 110159954
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide
CID 110147321
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide
CID 129457742
2-cyclopropyl-N-[[(1S,4S,5S)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]acetamide
CID 110147441
N-[[(1S,4R,5R)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]-2-(oxan-4-yl)acetamide
CID 129454160
N-[[(1S,4S,5S)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]-2-methoxyacetamide
CID 110159907

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide?
The IUPAC name of 2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide (CID 110160088) is 2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide.
What is the SMILES notation for 2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide?
The canonical SMILES for 2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide is NCC(=O)NC[C@]1(c2ccccc2)CC[C@@H](N2CCC(O)CC2)[C@@H](O)CC1.
What is the InChIKey of 2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide?
The InChIKey is KTHPAVQBVLMQSV-DYXWJJEUSA-N. The full InChI is InChI=1S/C21H33N3O3/c22-14-20(27)23-15-21(16-4-2-1-3-5-16)10-6-18(19(26)7-11-21)24-12-8-17(25)9-13-24/h1-5,17-19,25-26H,6-15,22H2,(H,23,27)/t18-,19+,21+/m1/s1.
What are the key properties of 2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide?
2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide has a molecular weight of 375.51 g/mol, XLogP of 0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide is sourced from PubChem (CID 110160088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).