N-[3-[[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]methyl]phenyl]cyclopropanecarboxamide

C21H21N3O3 — CID 25483945

IUPACN-[3-[[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C21H21N3O3/c1-14(27-19-9-5-15(12-22)6-10-19)20(25)23-13-16-3-2-4-18(11-16)24-21(26)17-7-8-17/h2-6,9-11,14,17H,7-8,13H2,1H3,(H,23,25)(H,24,26)/t14-/m0/s1
InChIKeyIQZXJGQAVQDVCR-AWEZNQCLSA-N
MW363.42 g/mol
LogP2.99
Rot. Bonds7

About N-[3-[[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]methyl]phenyl]cyclopropanecarboxamide

N-[3-[[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]methyl]phenyl]cyclopropanecarboxamide (PubChem CID 25483945) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[3-[[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]methyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
PubChem CID25483945
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[3-[[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C21H21N3O3/c1-14(27-19-9-5-15(12-22)6-10-19)20(25)23-13-16-3-2-4-18(11-16)24-21(26)17-7-8-17/h2-6,9-11,14,17H,7-8,13H2,1H3,(H,23,25)(H,24,26)/t14-/m0/s1
InChIKeyIQZXJGQAVQDVCR-AWEZNQCLSA-N
XLogP2.99
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(2-methoxypropanoylamino)methyl]phenyl]cyclopropanecarboxamide
CID 47303341
N-[3-[(2-methylpropanoylamino)methyl]phenyl]cyclopropanecarboxamide
CID 17398040
2-(4-cyanophenoxy)-N-[3-(hydroxymethyl)phenyl]propanamide
CID 110877125
N-[3-[[[(2R)-2-methylbutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 30291694
2-(4-cyanophenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 134055001
2-(4-cyanophenoxy)-N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]propanamide
CID 55660949
2-(4-cyanophenoxy)-N-[(3-pyrazol-1-ylphenyl)methyl]propanamide
CID 56791885
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide
CID 7858145
N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 119282339
2-(4-cyanophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 46464883
2-(4-cyanophenoxy)-N-(3-iodophenyl)propanamide
CID 78675814
2-(4-cyanophenoxy)-N-(3-methoxyphenyl)propanamide
CID 51140373

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]methyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]methyl]phenyl]cyclopropanecarboxamide (CID 25483945) is N-[3-[[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]methyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]methyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]methyl]phenyl]cyclopropanecarboxamide is C[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1cccc(NC(=O)C2CC2)c1.
What is the InChIKey of N-[3-[[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]methyl]phenyl]cyclopropanecarboxamide?
The InChIKey is IQZXJGQAVQDVCR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(27-19-9-5-15(12-22)6-10-19)20(25)23-13-16-3-2-4-18(11-16)24-21(26)17-7-8-17/h2-6,9-11,14,17H,7-8,13H2,1H3,(H,23,25)(H,24,26)/t14-/m0/s1.
What are the key properties of N-[3-[[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]methyl]phenyl]cyclopropanecarboxamide?
N-[3-[[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]methyl]phenyl]cyclopropanecarboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]methyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 25483945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).