(2S)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide

C17H23N3O4 — CID 94002410

IUPAC(2S)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1COCCO1)c1ccc(NC(=O)NC2CC2)cc1
InChIInChI=1S/C17H23N3O4/c1-11(18-16(21)15-10-23-8-9-24-15)12-2-4-13(5-3-12)19-17(22)20-14-6-7-14/h2-5,11,14-15H,6-10H2,1H3,(H,18,21)(H2,19,20,22)/t11-,15+/m1/s1
InChIKeyIFAUYYMARIVNLE-ABAIWWIYSA-N
MW333.39 g/mol
LogP1.56
Rot. Bonds5

About (2S)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide

(2S)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide (PubChem CID 94002410) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide
PubChem CID94002410
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(2S)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1COCCO1)c1ccc(NC(=O)NC2CC2)cc1
InChIInChI=1S/C17H23N3O4/c1-11(18-16(21)15-10-23-8-9-24-15)12-2-4-13(5-3-12)19-17(22)20-14-6-7-14/h2-5,11,14-15H,6-10H2,1H3,(H,18,21)(H2,19,20,22)/t11-,15+/m1/s1
InChIKeyIFAUYYMARIVNLE-ABAIWWIYSA-N
XLogP1.56
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide
CID 94002412
N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]morpholine-2-carboxamide
CID 119735258
3-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]propanamide
CID 119295841
N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]pyrrolidine-1-carboxamide
CID 87008083
4-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]pentanamide
CID 120560719
7-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]heptanamide
CID 119735214
3-[4-(oxolan-3-ylcarbamoylamino)phenyl]butanoic acid
CID 104501854
N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-3,5-dimethylfuran-2-carboxamide
CID 129397268
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]morpholine-2-carboxamide;hydrochloride
CID 119722017
N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]oxirane-2-carboxamide
CID 154796734

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide (CID 94002410) is (2S)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide is C[C@@H](NC(=O)[C@@H]1COCCO1)c1ccc(NC(=O)NC2CC2)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide?
The InChIKey is IFAUYYMARIVNLE-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-11(18-16(21)15-10-23-8-9-24-15)12-2-4-13(5-3-12)19-17(22)20-14-6-7-14/h2-5,11,14-15H,6-10H2,1H3,(H,18,21)(H2,19,20,22)/t11-,15+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide?
(2S)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 94002410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).