N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C22H29ClN4O2 — CID 91668706

IUPACN-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1Cl
InChIInChI=1S/C22H29ClN4O2/c1-4-11-24-22-21(23)20(9-12-25-22)27-13-10-19(14-27)29-18-7-5-17(6-8-18)15(2)26-16(3)28/h5-9,12,15,19H,4,10-11,13-14H2,1-3H3,(H,24,25)(H,26,28)/t15-,19+/m0/s1
InChIKeyRKZQHZRSXBEDDE-HNAYVOBHSA-N
MW416.95 g/mol
LogP4.41
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668706) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668706
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1Cl
InChIInChI=1S/C22H29ClN4O2/c1-4-11-24-22-21(23)20(9-12-25-22)27-13-10-19(14-27)29-18-7-5-17(6-8-18)15(2)26-16(3)28/h5-9,12,15,19H,4,10-11,13-14H2,1-3H3,(H,24,25)(H,26,28)/t15-,19+/m0/s1
InChIKeyRKZQHZRSXBEDDE-HNAYVOBHSA-N
XLogP4.41
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668706) is N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1Cl.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is RKZQHZRSXBEDDE-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-4-11-24-22-21(23)20(9-12-25-22)27-13-10-19(14-27)29-18-7-5-17(6-8-18)15(2)26-16(3)28/h5-9,12,15,19H,4,10-11,13-14H2,1-3H3,(H,24,25)(H,26,28)/t15-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 416.95 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[3-chloro-2-(propylamino)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).